# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_rmg2_099
_database_code_depnum_ccdc_archive 'CCDC 1873068'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
C24 H54 Li N4 Na O8 Si4, 0.5(C4 H8 O), C1.75 H3.5 O0.5, 0.25(C)
;
_chemical_formula_sum            'C28 H62 Li N4 Na O9 Si4'
_chemical_formula_weight         741.10
_chemical_absolute_configuration ?
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.2504(11)
_cell_length_b                   13.1969(5)
_cell_length_c                   17.7522(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.116(5)
_cell_angle_gamma                90
_cell_volume                     4829.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123

_cell_measurement_reflns_used    4367
_cell_measurement_theta_min      3.975
_cell_measurement_theta_max      69.394

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_min  0.51567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        69.988
_diffrn_reflns_theta_max         69.988
_diffrn_reflns_theta_min         6.853
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5340
_reflns_number_total             6709
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2660
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.738055
 0.261945
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Si2-C6 = Si2-C7 = Si2-C8
 1.85 with sigma of 0.01
 Si2A-C6A = Si2A-C7A = Si2A-C8A
 1.85 with sigma of 0.01
 O9-C28 = O9-C25 = O7-C20 = O7-C17 = O8A-C21A = O8A-C24A
 1.43 with sigma of 0.01
 O8-C21 = O8-C24 = O10-C32 = O10-C29 = O7A-C17A = O7A-C20A
 1.43 with sigma of 0.01
 C25-C26 = C26-C27 = C27-C28 = C17-C18 = C18-C19 = C19-C20
 1.53 with sigma of 0.01
 C21-C22 = C22-C23 = C23-C24 = C21A-C22A = C22A-C23A = C23A-C24A
 1.53 with sigma of 0.01
 C29-C30 = C30-C31 = C31-C32 = C17A-C18A = C18A-C19A = C19A-C20A
 1.53 with sigma of 0.01
 C20A-C17A = C18A-C20A = C24A-C22A = C21-C23 = O8-C23 = O8A-C22A
 2.35 with sigma of 0.02
 C21A-C24A
 2.25 with sigma of 0.02
 C23A-C21A = C24-C22
 2.3 with sigma of 0.02
4. Rigid bond restraints
 Si2, N2, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8A, C24A, C21A, C22A, C23A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O8, C24, C22, C21, C23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O7A, C17A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Si2 \\sim N2 \\sim C6 \\sim C7 \\sim C8: within 1.95A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O9 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O10 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O8A \\sim C24A \\sim C21A \\sim C22A \\sim C23A: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
O8 \\sim C24 \\sim C22 \\sim C21 \\sim C23: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01
O7A \\sim C17A \\sim C18A \\sim C19A \\sim C20A: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si2) = Uanis(Si2A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
6. Others
 Sof(Si2A)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=
 Sof(H7Ac)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=1-FVAR(1)
 Sof(Si2)=Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(C7)=Sof(H7a)=Sof(H7b)=
 Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=FVAR(1)
 Fixed Sof: O7(0.65) C17(0.65) H17a(0.65) H17b(0.65) C18(0.65) H18a(0.65)
 H18b(0.65) C19(0.65) H19a(0.65) H19b(0.65) C20(0.65) H20a(0.65) H20b(0.65)
 O8(0.5) C24(0.5) H24a(0.5) H24b(0.5) C22(0.5) H22a(0.5) H22b(0.5) C21(0.5)
 H21a(0.5) H21b(0.5) C23(0.5) H23a(0.5) H23b(0.5) O9(0.5) C25(0.5) H25a(0.5)
 H25b(0.5) C26(0.5) H26a(0.5) H26b(0.5) C27(0.5) H27a(0.5) H27b(0.5) C28(0.5)
 H28a(0.5) H28b(0.5) O10(0.5) C29(0.5) H29a(0.5) H29b(0.5) C30(0.5) H30a(0.5)
 H30b(0.5) C31(0.25) H31a(0.25) H31b(0.25) C32(0.5) H32a(0.5) H32b(0.5)
 O7A(0.35) C17A(0.35) H17c(0.35) H17d(0.35) C18A(0.35) H18c(0.35) H18d(0.35)
 C19A(0.35) H19c(0.35) H19d(0.35) C20A(0.35) H20c(0.35) H20d(0.35) O8A(0.5)
 C24A(0.5) H24c(0.5) H24d(0.5) C21A(0.5) H21c(0.5) H21d(0.5) C22A(0.5)
 H22c(0.5) H22d(0.5) C23A(0.5) H23c(0.5) H23d(0.5) C31A(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C24(H24a,
 H24b), C22(H22a,H22b), C21(H21a,H21b), C23(H23a,H23b), C25(H25a,H25b),
 C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b),
  C31(H31a,H31b), C32(H32a,H32b), C17A(H17c,H17d), C18A(H18c,H18d), C19A(H19c,
 H19d), C20A(H20c,H20d), C24A(H24c,H24d), C21A(H21c,H21d), C22A(H22c,H22d),
 C23A(H23c,H23d)
7.b Me refined with riding coordinates:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C8A(H8Aa,H8Ab,H8Ac),
 C7A(H7Aa,H7Ab,H7Ac), C6A(H6Aa,H6Ab,H6Ac)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4)
7.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c),
 C16(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.500000 0.9523(4) 0.500000 0.0796(12) Uani 1 2 d S T P . .
Na2 Na 0.500000 0.4624(4) 0.000000 0.0582(9) Uani 1 2 d S T P A .
Li1 Li 0.5220(6) 0.6883(11) 0.2737(7) 0.062(3) Uani 1 1 d . . . . .
Si1 Si 0.35278(10) 0.4572(2) 0.18392(13) 0.0609(5) Uani 1 1 d . . . . .
Si2 Si 0.6372(9) 0.6767(11) 0.1009(10) 0.064(2) Uani 0.66(3) 1 d D U P A 1
Si3 Si 0.63275(10) 0.7349(2) 0.55997(12) 0.0658(6) Uani 1 1 d . . . . .
Si4 Si 0.41086(12) 0.9888(2) 0.17128(12) 0.0712(6) Uani 1 1 d . . . . .
O1 O 0.4684(3) 0.5720(4) 0.2359(3) 0.0621(12) Uani 1 1 d . . . . .
O2 O 0.4962(3) 0.5267(5) 0.1250(3) 0.0692(14) Uani 1 1 d . . . . .
O3 O 0.5654(2) 0.6573(5) 0.2017(3) 0.0655(13) Uani 1 1 d . . . . .
O4 O 0.5598(2) 0.7220(5) 0.3863(3) 0.0618(12) Uani 1 1 d . . . . .
O5 O 0.5132(3) 0.8818(6) 0.3810(3) 0.0772(16) Uani 1 1 d . . . . .
O6 O 0.4799(3) 0.8174(5) 0.2491(3) 0.0715(15) Uani 1 1 d . . . . .
N1 N 0.4096(2) 0.4635(5) 0.1421(3) 0.0456(10) Uani 1 1 d . . . . .
H1 H 0.406102 0.424281 0.100570 0.055 Uiso 1 1 calc R U . . .
N2 N 0.5781(3) 0.5877(6) 0.0960(4) 0.0592(15) Uani 1 1 d . U . . .
N3 N 0.5767(3) 0.8146(5) 0.4971(3) 0.0520(12) Uani 1 1 d . . . . .
N4 N 0.4523(3) 0.9701(5) 0.2715(3) 0.0521(12) Uani 1 1 d . . . . .
H4 H 0.453863 1.018649 0.306195 0.063 Uiso 1 1 calc R U . . .
C1 C 0.3199(4) 0.5838(9) 0.1914(6) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.354238 0.625668 0.229807 0.122 Uiso 1 1 calc R U . . .
H1B H 0.284212 0.576759 0.210659 0.122 Uiso 1 1 calc R U . . .
H1C H 0.303866 0.616215 0.137802 0.122 Uiso 1 1 calc R U . . .
C2 C 0.3859(5) 0.3922(8) 0.2833(6) 0.082(2) Uani 1 1 d . . . . .
H2A H 0.403280 0.325968 0.276648 0.123 Uiso 1 1 calc R U . . .
H2B H 0.351377 0.382749 0.304241 0.123 Uiso 1 1 calc R U . . .
H2C H 0.420704 0.433292 0.321639 0.123 Uiso 1 1 calc R U . . .
C3 C 0.2895(4) 0.3770(9) 0.1105(6) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.269506 0.413497 0.058986 0.126 Uiso 1 1 calc R U . . .
H3B H 0.256214 0.360832 0.132437 0.126 Uiso 1 1 calc R U . . .
H3C H 0.309083 0.314112 0.101244 0.126 Uiso 1 1 calc R U . . .
C4 C 0.4603(3) 0.5278(6) 0.1716(4) 0.0541(15) Uani 1 1 d . . . . .
C5 C 0.5471(3) 0.5943(7) 0.1483(4) 0.0592(17) Uani 1 1 d . . . . .
C6 C 0.6058(9) 0.8080(13) 0.0908(13) 0.080(4) Uani 0.66(3) 1 d D U P A 1
H6A H 0.640444 0.855515 0.093883 0.119 Uiso 0.66(3) 1 calc R U P A 1
H6B H 0.569628 0.815680 0.038372 0.119 Uiso 0.66(3) 1 calc R U P A 1
H6C H 0.590626 0.822218 0.134933 0.119 Uiso 0.66(3) 1 calc R U P A 1
C7 C 0.704(4) 0.661(5) 0.201(3) 0.085(5) Uani 0.66(3) 1 d D U P A 1
H7A H 0.738460 0.709840 0.206360 0.127 Uiso 0.66(3) 1 calc R U P A 1
H7B H 0.687522 0.672398 0.244400 0.127 Uiso 0.66(3) 1 calc R U P A 1
H7C H 0.721448 0.591934 0.205665 0.127 Uiso 0.66(3) 1 calc R U P A 1
C8 C 0.6606(11) 0.643(2) 0.0133(12) 0.094(5) Uani 0.66(3) 1 d D U P A 1
H8A H 0.694075 0.690417 0.011409 0.141 Uiso 0.66(3) 1 calc R U P A 1
H8B H 0.677469 0.574021 0.019936 0.141 Uiso 0.66(3) 1 calc R U P A 1
H8C H 0.622430 0.648347 -0.037491 0.141 Uiso 0.66(3) 1 calc R U P A 1
C9 C 0.5931(5) 0.6154(8) 0.5663(6) 0.081(2) Uani 1 1 d . . . . .
H9A H 0.559600 0.628229 0.588433 0.122 Uiso 1 1 calc R U . . .
H9B H 0.625418 0.568362 0.602025 0.122 Uiso 1 1 calc R U . . .
H9C H 0.573224 0.585742 0.511923 0.122 Uiso 1 1 calc R U . . .
C10 C 0.6616(4) 0.8048(10) 0.6577(5) 0.085(3) Uani 1 1 d . . . . .
H10A H 0.679219 0.870565 0.650465 0.127 Uiso 1 1 calc R U . . .
H10B H 0.695530 0.765462 0.698945 0.127 Uiso 1 1 calc R U . . .
H10C H 0.625280 0.815483 0.675285 0.127 Uiso 1 1 calc R U . . .
C11 C 0.7018(4) 0.7192(11) 0.5250(6) 0.093(3) Uani 1 1 d . . . . .
H11A H 0.688857 0.673452 0.478099 0.140 Uiso 1 1 calc R U . . .
H11B H 0.739289 0.690617 0.569236 0.140 Uiso 1 1 calc R U . . .
H11C H 0.713522 0.785349 0.509411 0.140 Uiso 1 1 calc R U . . .
C12 C 0.5495(3) 0.8010(6) 0.4151(4) 0.0542(15) Uani 1 1 d . . . . .
C13 C 0.4825(3) 0.8830(7) 0.2987(4) 0.0577(16) Uani 1 1 d . . . . .
C14 C 0.3421(5) 0.9010(13) 0.1316(7) 0.119(5) Uani 1 1 d . . . . .
H14A H 0.358316 0.831559 0.134122 0.178 Uiso 1 1 calc R U . . .
H14B H 0.315898 0.918478 0.075047 0.178 Uiso 1 1 calc R U . . .
H14C H 0.315351 0.906156 0.164469 0.178 Uiso 1 1 calc R U . . .
C15 C 0.4640(6) 0.9830(9) 0.1121(6) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.500701 1.029207 0.136051 0.133 Uiso 1 1 calc R U . . .
H15B H 0.439124 1.002933 0.055684 0.133 Uiso 1 1 calc R U . . .
H15C H 0.480075 0.913638 0.113205 0.133 Uiso 1 1 calc R U . . .
C16 C 0.3812(7) 1.1228(10) 0.1692(7) 0.107(4) Uani 1 1 d . . . . .
H16A H 0.349857 1.125622 0.195891 0.160 Uiso 1 1 calc R U . . .
H16B H 0.360187 1.145350 0.112631 0.160 Uiso 1 1 calc R U . . .
H16C H 0.417975 1.167284 0.197850 0.160 Uiso 1 1 calc R U . . .
O7 O 0.5686(6) 0.3218(10) 0.0465(7) 0.094(3) Uiso 0.65 1 d D . P A 1
C17 C 0.6186(13) 0.349(3) 0.1232(17) 0.207(16) Uiso 0.65 1 d D . P A 1
H17A H 0.602460 0.341445 0.167792 0.249 Uiso 0.65 1 calc R U P A 1
H17B H 0.632067 0.420247 0.121906 0.249 Uiso 0.65 1 calc R U P A 1
C18 C 0.6759(12) 0.278(2) 0.1367(16) 0.133(8) Uiso 0.65 1 d D . P A 1
H18A H 0.689179 0.243231 0.189969 0.160 Uiso 0.65 1 calc R U P A 1
H18B H 0.713581 0.314672 0.133327 0.160 Uiso 0.65 1 calc R U P A 1
C19 C 0.6476(12) 0.2024(19) 0.0660(13) 0.149(9) Uiso 0.65 1 d D . P A 1
H19A H 0.681589 0.176753 0.047494 0.179 Uiso 0.65 1 calc R U P A 1
H19B H 0.626647 0.144339 0.081665 0.179 Uiso 0.65 1 calc R U P A 1
C20 C 0.5977(8) 0.2672(15) 0.0003(10) 0.100(5) Uiso 0.65 1 d D . P A 1
H20A H 0.618946 0.313215 -0.026229 0.120 Uiso 0.65 1 calc R U P A 1
H20B H 0.565631 0.224515 -0.041641 0.120 Uiso 0.65 1 calc R U P A 1
O8 O 0.4422(8) 1.0864(14) 0.4797(10) 0.108(4) Uiso 0.5 1 d D U P B 1
C24 C 0.4190(12) 1.1483(19) 0.4099(12) 0.114(5) Uiso 0.5 1 d D U P B 1
H24A H 0.388832 1.110954 0.362304 0.137 Uiso 0.5 1 calc R U P B 1
H24B H 0.454953 1.176576 0.396474 0.137 Uiso 0.5 1 calc R U P B 1
C22 C 0.3665(11) 1.163(2) 0.4966(16) 0.134(5) Uiso 0.5 1 d D U P B 1
H22A H 0.346239 1.202555 0.528374 0.161 Uiso 0.5 1 calc R U P B 1
H22B H 0.337402 1.107013 0.468043 0.161 Uiso 0.5 1 calc R U P B 1
C21 C 0.4334(12) 1.126(2) 0.5491(11) 0.129(5) Uiso 0.5 1 d D U P B 1
H21A H 0.464052 1.181031 0.576377 0.154 Uiso 0.5 1 calc R U P B 1
H21B H 0.433112 1.073308 0.588745 0.154 Uiso 0.5 1 calc R U P B 1
C23 C 0.3840(14) 1.2307(17) 0.4377(16) 0.131(5) Uiso 0.5 1 d D U P B 1
H23A H 0.345249 1.256965 0.392860 0.157 Uiso 0.5 1 calc R U P B 1
H23B H 0.412975 1.287428 0.465578 0.157 Uiso 0.5 1 calc R U P B 1
O9 O 0.6310(7) 0.3153(13) 0.3198(9) 0.105(4) Uani 0.5 1 d D U P C 1
C25 C 0.5698(8) 0.3390(16) 0.3213(11) 0.096(5) Uani 0.5 1 d D U P C 1
H25A H 0.550446 0.278807 0.336754 0.115 Uiso 0.5 1 calc R U P C 1
H25B H 0.539988 0.362830 0.267240 0.115 Uiso 0.5 1 calc R U P C 1
C26 C 0.5819(11) 0.4223(15) 0.3843(11) 0.101(5) Uani 0.5 1 d D U P C 1
H26A H 0.591156 0.393898 0.439132 0.121 Uiso 0.5 1 calc R U P C 1
H26B H 0.544447 0.468967 0.370093 0.121 Uiso 0.5 1 calc R U P C 1
C27 C 0.6416(12) 0.4759(19) 0.3798(14) 0.120(6) Uani 0.5 1 d D U P C 1
H27A H 0.630083 0.544584 0.356342 0.144 Uiso 0.5 1 calc R U P C 1
H27B H 0.676090 0.481980 0.434639 0.144 Uiso 0.5 1 calc R U P C 1
C28 C 0.6641(11) 0.4095(15) 0.3252(16) 0.115(5) Uani 0.5 1 d D U P C 1
H28A H 0.652336 0.440511 0.270716 0.138 Uiso 0.5 1 calc R U P C 1
H28B H 0.711671 0.399619 0.349286 0.138 Uiso 0.5 1 calc R U P C 1
O10 O 0.6334(7) 1.0009(17) 0.2973(13) 0.134(6) Uani 0.5 1 d D U P D 1
C29 C 0.6639(11) 0.915(2) 0.346(2) 0.136(7) Uani 0.5 1 d D U P D 1
H29A H 0.639727 0.852879 0.319875 0.164 Uiso 0.5 1 calc R U P D 1
H29B H 0.661637 0.921530 0.400023 0.164 Uiso 0.5 1 calc R U P D 1
C30 C 0.7340(10) 0.903(3) 0.3552(15) 0.121(7) Uani 0.5 1 d D U P D 1
H30A H 0.764346 0.940253 0.402983 0.145 Uiso 0.5 1 calc R U P D 1
H30B H 0.747523 0.831641 0.356579 0.145 Uiso 0.5 1 calc R U P D 1
C31 C 0.7244(18) 0.955(3) 0.276(2) 0.110(8) Uani 0.25 1 d D U P D 1
H31A H 0.702006 0.910097 0.228787 0.132 Uiso 0.25 1 calc R U P D 1
H31B H 0.766341 0.977049 0.273559 0.132 Uiso 0.25 1 calc R U P D 1
C32 C 0.6823(11) 1.046(2) 0.277(2) 0.134(7) Uani 0.5 1 d D U P D 1
H32A H 0.707073 1.096253 0.317994 0.160 Uiso 0.5 1 calc R U P D 1
H32B H 0.664048 1.078896 0.222840 0.160 Uiso 0.5 1 calc R U P D 1
O7A O 0.5895(9) 0.3501(18) 0.0578(12) 0.086(4) Uiso 0.35 1 d D U P A 2
C17A C 0.6567(11) 0.366(2) 0.076(2) 0.096(5) Uiso 0.35 1 d D U P A 2
H17C H 0.680323 0.391507 0.131330 0.115 Uiso 0.35 1 calc R U P A 2
H17D H 0.664994 0.409450 0.035245 0.115 Uiso 0.35 1 calc R U P A 2
C18A C 0.6697(14) 0.254(2) 0.0662(18) 0.094(5) Uiso 0.35 1 d D U P A 2
H18C H 0.715238 0.238442 0.074023 0.112 Uiso 0.35 1 calc R U P A 2
H18D H 0.639155 0.222624 0.015370 0.112 Uiso 0.35 1 calc R U P A 2
C19A C 0.6533(12) 0.231(3) 0.1409(15) 0.097(5) Uiso 0.35 1 d D U P A 2
H19C H 0.684434 0.264591 0.190150 0.117 Uiso 0.35 1 calc R U P A 2
H19D H 0.652759 0.157628 0.150834 0.117 Uiso 0.35 1 calc R U P A 2
C20A C 0.5851(11) 0.278(2) 0.1162(16) 0.088(5) Uiso 0.35 1 d D U P A 2
H20C H 0.550563 0.226851 0.091115 0.106 Uiso 0.35 1 calc R U P A 2
H20D H 0.578535 0.310626 0.162540 0.106 Uiso 0.35 1 calc R U P A 2
Si2A Si 0.6416(18) 0.654(2) 0.106(2) 0.064(2) Uani 0.34(3) 1 d D . P A 2
C8A C 0.677(2) 0.594(4) 0.036(3) 0.094(5) Uani 0.34(3) 1 d D . P A 2
H8AA H 0.715723 0.631608 0.039460 0.141 Uiso 0.34(3) 1 calc R U P A 2
H8AB H 0.688091 0.523759 0.052290 0.141 Uiso 0.34(3) 1 calc R U P A 2
H8AC H 0.644766 0.596623 -0.019746 0.141 Uiso 0.34(3) 1 calc R U P A 2
C7A C 0.710(7) 0.648(11) 0.205(6) 0.085(5) Uani 0.34(3) 1 d D . P A 2
H7AA H 0.745493 0.691079 0.204030 0.127 Uiso 0.34(3) 1 calc R U P A 2
H7AB H 0.695337 0.672919 0.247836 0.127 Uiso 0.34(3) 1 calc R U P A 2
H7AC H 0.725053 0.578239 0.217338 0.127 Uiso 0.34(3) 1 calc R U P A 2
C6A C 0.602(2) 0.776(2) 0.066(3) 0.080(4) Uani 0.34(3) 1 d D . P A 2
H6AA H 0.634958 0.826254 0.067469 0.119 Uiso 0.34(3) 1 calc R U P A 2
H6AB H 0.571519 0.767406 0.009487 0.119 Uiso 0.34(3) 1 calc R U P A 2
H6AC H 0.578357 0.799749 0.099233 0.119 Uiso 0.34(3) 1 calc R U P A 2
O8A O 0.3956(11) 1.0473(17) 0.4407(15) 0.141(5) Uiso 0.5 1 d D U P B 2
C24A C 0.3829(16) 1.129(2) 0.3854(18) 0.150(6) Uiso 0.5 1 d D U P B 2
H24C H 0.372944 1.103158 0.329675 0.180 Uiso 0.5 1 calc R U P B 2
H24D H 0.421604 1.173360 0.400149 0.180 Uiso 0.5 1 calc R U P B 2
C21A C 0.3500(15) 1.059(2) 0.4779(19) 0.148(6) Uiso 0.5 1 d D U P B 2
H21C H 0.367114 1.031765 0.533847 0.178 Uiso 0.5 1 calc R U P B 2
H21D H 0.308840 1.024451 0.446172 0.178 Uiso 0.5 1 calc R U P B 2
C22A C 0.3395(17) 1.174(2) 0.4789(18) 0.161(7) Uiso 0.5 1 d D U P B 2
H22C H 0.378752 1.210314 0.514709 0.193 Uiso 0.5 1 calc R U P B 2
H22D H 0.301911 1.191751 0.493216 0.193 Uiso 0.5 1 calc R U P B 2
C23A C 0.3260(16) 1.189(3) 0.3884(19) 0.161(7) Uiso 0.5 1 d D U P B 2
H23C H 0.283938 1.159291 0.353051 0.194 Uiso 0.5 1 calc R U P B 2
H23D H 0.327910 1.261056 0.374341 0.194 Uiso 0.5 1 calc R U P B 2
C31A C 0.7364(14) 1.006(3) 0.3210(18) 0.059(6) Uiso 0.25 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O5 2.425(6) . ?
Na1 O5 2.425(6) 2_656 ?
Na1 N3 2.507(7) 2_656 ?
Na1 N3 2.507(7) . ?
Na1 C12 2.954(8) 2_656 ?
Na1 C12 2.954(8) . ?
Na1 O8 2.137(17) . ?
Na1 O8 2.137(17) 2_656 ?
Na1 C21 3.03(2) 2_656 ?
Na1 C21 3.03(2) . ?
Na1 O8A 2.50(2) 2_656 ?
Na1 O8A 2.50(2) . ?
Na2 O2 2.407(6) . ?
Na2 O2 2.407(6) 2_655 ?
Na2 N2 2.536(6) . ?
Na2 N2 2.536(6) 2_655 ?
Na2 C5 2.997(8) 2_655 ?
Na2 C5 2.997(8) . ?
Na2 O7 2.346(13) 2_655 ?
Na2 O7 2.346(13) . ?
Na2 C17 3.11(2) 2_655 ?
Na2 C17 3.11(2) . ?
Na2 O7A 2.38(2) . ?
Na2 O7A 2.38(2) 2_655 ?
Li1 O1 1.904(15) . ?
Li1 O3 1.916(12) . ?
Li1 O4 1.905(13) . ?
Li1 O6 1.913(15) . ?
Li1 C4 2.789(15) . ?
Li1 C5 2.785(14) . ?
Li1 C12 2.779(14) . ?
Si1 N1 1.693(5) . ?
Si1 C1 1.849(10) . ?
Si1 C2 1.847(9) . ?
Si1 C3 1.850(9) . ?
Si2 N2 1.739(19) . ?
Si2 C6 1.852(10) . ?
Si2 C7 1.852(10) . ?
Si2 C8 1.869(10) . ?
Si3 N3 1.691(6) . ?
Si3 C9 1.830(11) . ?
Si3 C10 1.853(10) . ?
Si3 C11 1.873(9) . ?
Si4 N4 1.685(5) . ?
Si4 C14 1.835(14) . ?
Si4 C15 1.855(10) . ?
Si4 C16 1.884(12) . ?
O1 C4 1.231(9) . ?
O2 C4 1.348(9) . ?
O2 C5 1.378(9) . ?
O3 C5 1.210(9) . ?
O4 C12 1.221(9) . ?
O5 C12 1.336(10) . ?
O5 C13 1.361(9) . ?
O6 C13 1.220(9) . ?
N1 H1 0.8800 . ?
N1 C4 1.350(9) . ?
N2 C5 1.351(9) . ?
N2 Si2A 1.61(4) . ?
N3 C12 1.362(8) . ?
N4 H4 0.8800 . ?
N4 C13 1.328(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 C17 1.443(12) . ?
O7 C20 1.419(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.539(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.533(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O8 C24 1.410(12) . ?
O8 C21 1.418(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.524(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.512(12) . ?
C22 C23 1.530(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O9 C25 1.408(11) . ?
O9 C28 1.429(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.519(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O10 C29 1.430(12) . ?
O10 C32 1.402(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.513(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O7A C17A 1.421(12) . ?
O7A C20A 1.441(12) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.529(12) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.531(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.536(12) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
Si2A C8A 1.860(12) . ?
Si2A C7A 1.852(12) . ?
Si2A C6A 1.851(12) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
O8A C24A 1.414(12) . ?
O8A C21A 1.413(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C23A 1.509(12) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.529(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.533(12) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Na1 O5 134.8(4) . 2_656 ?
O5 Na1 N3 92.6(2) 2_656 . ?
O5 Na1 N3 52.9(2) 2_656 2_656 ?
O5 Na1 N3 52.9(2) . . ?
O5 Na1 N3 92.6(2) . 2_656 ?
O5 Na1 C12 112.1(3) 2_656 . ?
O5 Na1 C12 26.5(2) 2_656 2_656 ?
O5 Na1 C12 112.1(3) . 2_656 ?
O5 Na1 C12 26.5(2) . . ?
O5 Na1 C21 140.7(4) 2_656 2_656 ?
O5 Na1 C21 78.9(5) . 2_656 ?
O5 Na1 C21 140.7(4) . . ?
O5 Na1 C21 78.9(5) 2_656 . ?
O5 Na1 O8A 99.3(6) . 2_656 ?
O5 Na1 O8A 102.9(6) 2_656 2_656 ?
O5 Na1 O8A 99.3(6) 2_656 . ?
O5 Na1 O8A 102.9(6) . . ?
N3 Na1 N3 87.0(3) . 2_656 ?
N3 Na1 C12 84.7(2) . 2_656 ?
N3 Na1 C12 27.34(17) 2_656 2_656 ?
N3 Na1 C12 84.7(2) 2_656 . ?
N3 Na1 C12 27.34(17) . . ?
N3 Na1 C21 164.8(4) 2_656 2_656 ?
N3 Na1 C21 97.6(6) 2_656 . ?
N3 Na1 C21 164.8(4) . . ?
N3 Na1 C21 97.6(6) . 2_656 ?
C12 Na1 C12 94.9(3) . 2_656 ?
C12 Na1 C21 167.2(4) . . ?
C12 Na1 C21 92.7(6) 2_656 . ?
C12 Na1 C21 92.7(6) . 2_656 ?
C12 Na1 C21 167.2(4) 2_656 2_656 ?
O8 Na1 O5 101.7(5) . 2_656 ?
O8 Na1 O5 115.7(5) 2_656 2_656 ?
O8 Na1 O5 101.7(5) 2_656 . ?
O8 Na1 O5 115.7(5) . . ?
O8 Na1 N3 103.5(5) . 2_656 ?
O8 Na1 N3 103.5(5) 2_656 . ?
O8 Na1 N3 165.5(5) . . ?
O8 Na1 N3 165.5(5) 2_656 2_656 ?
O8 Na1 C12 109.2(5) . 2_656 ?
O8 Na1 C12 109.2(5) 2_656 . ?
O8 Na1 C12 142.2(5) 2_656 2_656 ?
O8 Na1 C12 142.2(5) . . ?
O8 Na1 O8 68.2(10) 2_656 . ?
O8 Na1 C21 25.0(5) 2_656 2_656 ?
O8 Na1 C21 69.8(8) 2_656 . ?
O8 Na1 C21 69.8(8) . 2_656 ?
O8 Na1 C21 25.0(5) . . ?
O8 Na1 O8A 26.9(6) 2_656 2_656 ?
O8 Na1 O8A 93.5(9) . 2_656 ?
C21 Na1 C21 81.8(12) . 2_656 ?
O8A Na1 N3 80.8(6) 2_656 . ?
O8A Na1 N3 152.6(6) . . ?
O8A Na1 C12 95.0(6) 2_656 . ?
O8A Na1 C12 126.2(6) . . ?
O8A Na1 O8A 119.7(11) 2_656 . ?
O2 Na2 O2 138.7(4) . 2_655 ?
O2 Na2 N2 53.40(18) . . ?
O2 Na2 N2 97.8(2) . 2_655 ?
O2 Na2 N2 97.8(2) 2_655 . ?
O2 Na2 N2 53.39(18) 2_655 2_655 ?
O2 Na2 C5 26.82(19) . . ?
O2 Na2 C5 26.82(19) 2_655 2_655 ?
O2 Na2 C5 118.9(3) . 2_655 ?
O2 Na2 C5 118.9(3) 2_655 . ?
O2 Na2 C17 120.2(8) 2_655 . ?
O2 Na2 C17 80.6(6) . . ?
O2 Na2 C17 80.6(6) 2_655 2_655 ?
O2 Na2 C17 120.2(8) . 2_655 ?
N2 Na2 N2 98.6(4) . 2_655 ?
N2 Na2 C5 26.64(17) 2_655 2_655 ?
N2 Na2 C5 97.8(3) . 2_655 ?
N2 Na2 C5 97.8(3) 2_655 . ?
N2 Na2 C5 26.64(17) . . ?
N2 Na2 C17 166.8(8) 2_655 . ?
N2 Na2 C17 166.8(8) . 2_655 ?
N2 Na2 C17 69.8(6) 2_655 2_655 ?
N2 Na2 C17 69.8(6) . . ?
C5 Na2 C5 109.0(3) . 2_655 ?
C5 Na2 C17 145.3(9) 2_655 . ?
C5 Na2 C17 74.8(5) 2_655 2_655 ?
C5 Na2 C17 145.3(9) . 2_655 ?
C5 Na2 C17 74.8(5) . . ?
O7 Na2 O2 111.0(3) . 2_655 ?
O7 Na2 O2 101.5(3) 2_655 2_655 ?
O7 Na2 O2 101.5(3) . . ?
O7 Na2 O2 111.0(3) 2_655 . ?
O7 Na2 N2 160.5(3) 2_655 . ?
O7 Na2 N2 95.1(4) . . ?
O7 Na2 N2 95.1(4) 2_655 2_655 ?
O7 Na2 N2 160.5(3) . 2_655 ?
O7 Na2 C5 137.3(3) . 2_655 ?
O7 Na2 C5 100.6(3) . . ?
O7 Na2 C5 137.3(3) 2_655 . ?
O7 Na2 C5 100.6(3) 2_655 2_655 ?
O7 Na2 O7 75.5(7) 2_655 . ?
O7 Na2 C17 26.3(5) 2_655 2_655 ?
O7 Na2 C17 97.7(8) 2_655 . ?
O7 Na2 C17 97.7(8) . 2_655 ?
O7 Na2 C17 26.3(5) . . ?
O7 Na2 O7A 89.3(7) . 2_655 ?
O7 Na2 O7A 13.8(6) 2_655 2_655 ?
C17 Na2 C17 122.4(13) . 2_655 ?
O7A Na2 O2 107.6(5) 2_655 . ?
O7A Na2 O2 97.9(5) . . ?
O7A Na2 N2 82.3(6) . . ?
O7A Na2 N2 161.0(5) 2_655 . ?
O7A Na2 C5 91.4(6) . . ?
O7A Na2 C5 134.3(5) 2_655 . ?
O1 Li1 O3 89.9(6) . . ?
O1 Li1 O4 121.9(7) . . ?
O1 Li1 O6 116.8(7) . . ?
O1 Li1 C4 21.4(3) . . ?
O1 Li1 C5 69.2(4) . . ?
O1 Li1 C12 130.3(6) . . ?
O3 Li1 O6 111.3(7) . . ?
O3 Li1 C4 69.6(4) . . ?
O3 Li1 C5 21.0(3) . . ?
O3 Li1 C12 136.2(7) . . ?
O4 Li1 O3 128.0(7) . . ?
O4 Li1 O6 91.0(6) . . ?
O4 Li1 C4 140.6(7) . . ?
O4 Li1 C5 143.1(7) . . ?
O4 Li1 C12 21.3(3) . . ?
O6 Li1 C4 116.7(6) . . ?
O6 Li1 C5 116.2(6) . . ?
O6 Li1 C12 69.7(4) . . ?
C5 Li1 C4 48.7(3) . . ?
C12 Li1 C4 151.7(5) . . ?
C12 Li1 C5 156.6(6) . . ?
N1 Si1 C1 111.6(4) . . ?
N1 Si1 C2 110.2(4) . . ?
N1 Si1 C3 102.5(4) . . ?
C1 Si1 C3 110.5(5) . . ?
C2 Si1 C1 112.2(5) . . ?
C2 Si1 C3 109.3(5) . . ?
N2 Si2 C6 112.1(11) . . ?
N2 Si2 C7 107(3) . . ?
N2 Si2 C8 104.0(10) . . ?
C6 Si2 C7 110(2) . . ?
C6 Si2 C8 110.7(11) . . ?
C7 Si2 C8 113(3) . . ?
N3 Si3 C9 108.9(4) . . ?
N3 Si3 C10 102.6(4) . . ?
N3 Si3 C11 110.1(4) . . ?
C9 Si3 C10 112.1(5) . . ?
C9 Si3 C11 113.6(6) . . ?
C10 Si3 C11 109.1(5) . . ?
N4 Si4 C14 111.0(4) . . ?
N4 Si4 C15 112.4(4) . . ?
N4 Si4 C16 101.9(4) . . ?
C14 Si4 C15 111.9(7) . . ?
C14 Si4 C16 110.5(7) . . ?
C15 Si4 C16 108.7(5) . . ?
C4 O1 Li1 124.2(6) . . ?
C4 O2 Na2 143.5(5) . . ?
C4 O2 C5 114.8(6) . . ?
C5 O2 Na2 101.2(4) . . ?
C5 O3 Li1 124.4(6) . . ?
C12 O4 Li1 124.0(6) . . ?
C12 O5 Na1 99.4(4) . . ?
C12 O5 C13 117.9(7) . . ?
C13 O5 Na1 139.0(5) . . ?
C13 O6 Li1 125.5(6) . . ?
Si1 N1 H1 119.5 . . ?
C4 N1 Si1 120.9(5) . . ?
C4 N1 H1 119.5 . . ?
Si2 N2 Na2 141.9(6) . . ?
C5 N2 Na2 96.1(4) . . ?
C5 N2 Si2 119.5(7) . . ?
C5 N2 Si2A 123.1(12) . . ?
Si2A N2 Na2 140.8(11) . . ?
Si3 N3 Na1 140.9(3) . . ?
C12 N3 Na1 94.9(4) . . ?
C12 N3 Si3 123.0(5) . . ?
Si4 N4 H4 119.6 . . ?
C13 N4 Si4 120.7(5) . . ?
C13 N4 H4 119.6 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 Li1 34.4(4) . . ?
O1 C4 O2 131.2(6) . . ?
O1 C4 N1 117.8(6) . . ?
O2 C4 Li1 98.5(5) . . ?
O2 C4 N1 110.8(6) . . ?
N1 C4 Li1 149.8(5) . . ?
Li1 C5 Na2 148.4(4) . . ?
O2 C5 Na2 52.0(3) . . ?
O2 C5 Li1 97.9(5) . . ?
O3 C5 Na2 172.0(6) . . ?
O3 C5 Li1 34.6(4) . . ?
O3 C5 O2 132.4(7) . . ?
O3 C5 N2 118.3(7) . . ?
N2 C5 Na2 57.3(4) . . ?
N2 C5 Li1 152.4(6) . . ?
N2 C5 O2 109.1(6) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Li1 C12 Na1 145.5(4) . . ?
O4 C12 Na1 163.0(5) . . ?
O4 C12 Li1 34.6(4) . . ?
O4 C12 O5 132.0(6) . . ?
O4 C12 N3 118.8(7) . . ?
O5 C12 Na1 54.1(4) . . ?
O5 C12 Li1 97.4(5) . . ?
O5 C12 N3 109.2(6) . . ?
N3 C12 Na1 57.7(4) . . ?
N3 C12 Li1 153.3(6) . . ?
O6 C13 O5 129.4(8) . . ?
O6 C13 N4 118.2(6) . . ?
N4 C13 O5 112.4(7) . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O7 Na2 107.7(15) . . ?
C20 O7 Na2 125.2(10) . . ?
C20 O7 C17 108.3(17) . . ?
Na2 C17 H17A 98.2 . . ?
Na2 C17 H17B 73.1 . . ?
O7 C17 Na2 46.0(10) . . ?
O7 C17 H17A 110.3 . . ?
O7 C17 H17B 110.3 . . ?
O7 C17 C18 107.3(19) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 Na2 147.6(19) . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C17 C18 C19 102(2) . . ?
H18A C18 H18B 109.2 . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 C18 102.5(18) . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
O7 C20 C19 101.6(15) . . ?
O7 C20 H20A 111.5 . . ?
O7 C20 H20B 111.5 . . ?
C19 C20 H20A 111.5 . . ?
C19 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
C24 O8 Na1 128.8(13) . . ?
C24 O8 C21 115.2(15) . . ?
C21 O8 Na1 115.4(13) . . ?
O8 C24 H24A 111.6 . . ?
O8 C24 H24B 111.6 . . ?
O8 C24 C23 101.0(12) . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24A 111.6 . . ?
C23 C24 H24B 111.6 . . ?
H22A C22 H22B 109.6 . . ?
C21 C22 H22A 111.9 . . ?
C21 C22 H22B 111.9 . . ?
C21 C22 C23 99.6(14) . . ?
C23 C22 H22A 111.9 . . ?
C23 C22 H22B 111.9 . . ?
Na1 C21 H21A 112.0 . . ?
Na1 C21 H21B 79.0 . . ?
O8 C21 Na1 39.6(9) . . ?
O8 C21 C22 90.6(16) . . ?
O8 C21 H21A 113.5 . . ?
O8 C21 H21B 113.5 . . ?
C22 C21 Na1 123.0(17) . . ?
C22 C21 H21A 113.5 . . ?
C22 C21 H21B 113.5 . . ?
H21A C21 H21B 110.8 . . ?
C24 C23 C22 95.7(12) . . ?
C24 C23 H23A 112.6 . . ?
C24 C23 H23B 112.6 . . ?
C22 C23 H23A 112.6 . . ?
C22 C23 H23B 112.6 . . ?
H23A C23 H23B 110.1 . . ?
C25 O9 C28 106.5(17) . . ?
O9 C25 H25A 110.6 . . ?
O9 C25 H25B 110.6 . . ?
O9 C25 C26 105.6(16) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C25 C26 C27 102.3(18) . . ?
H26A C26 H26B 109.2 . . ?
C27 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.4(19) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
O9 C28 C27 105.0(19) . . ?
O9 C28 H28A 110.8 . . ?
O9 C28 H28B 110.8 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.8 . . ?
C32 O10 C29 104.6(17) . . ?
O10 C29 H29A 109.1 . . ?
O10 C29 H29B 109.1 . . ?
O10 C29 C30 112.6(17) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 112.9 . . ?
C29 C30 H30B 112.9 . . ?
H30A C30 H30B 110.3 . . ?
C31 C30 C29 94.1(17) . . ?
C31 C30 H30A 112.9 . . ?
C31 C30 H30B 112.9 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C30 C31 C32 102(2) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
O10 C32 C31 102(2) . . ?
O10 C32 H32A 111.3 . . ?
O10 C32 H32B 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C17A O7A Na2 130.1(16) . . ?
C17A O7A C20A 106.7(15) . . ?
C20A O7A Na2 116.8(13) . . ?
O7A C17A H17C 113.0 . . ?
O7A C17A H17D 113.0 . . ?
O7A C17A C18A 93.5(18) . . ?
H17C C17A H17D 110.4 . . ?
C18A C17A H17C 113.0 . . ?
C18A C17A H17D 113.0 . . ?
C17A C18A H18C 113.9 . . ?
C17A C18A H18D 113.9 . . ?
C17A C18A C19A 88(2) . . ?
H18C C18A H18D 111.1 . . ?
C19A C18A H18C 113.9 . . ?
C19A C18A H18D 113.9 . . ?
C18A C19A H19C 111.4 . . ?
C18A C19A H19D 111.4 . . ?
C18A C19A C20A 102.0(14) . . ?
H19C C19A H19D 109.2 . . ?
C20A C19A H19C 111.4 . . ?
C20A C19A H19D 111.4 . . ?
O7A C20A C19A 98.2(15) . . ?
O7A C20A H20C 112.1 . . ?
O7A C20A H20D 112.1 . . ?
C19A C20A H20C 112.1 . . ?
C19A C20A H20D 112.1 . . ?
H20C C20A H20D 109.8 . . ?
N2 Si2A C8A 106(2) . . ?
N2 Si2A C7A 117(6) . . ?
N2 Si2A C6A 99(2) . . ?
C7A Si2A C8A 103(6) . . ?
C6A Si2A C8A 112(2) . . ?
C6A Si2A C7A 120(4) . . ?
Si2A C8A H8AA 109.5 . . ?
Si2A C8A H8AB 109.5 . . ?
Si2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si2A C7A H7AA 109.5 . . ?
Si2A C7A H7AB 109.5 . . ?
Si2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C24A O8A Na1 125.9(17) . . ?
C21A O8A Na1 125.3(17) . . ?
C21A O8A C24A 104.4(13) . . ?
O8A C24A H24C 109.9 . . ?
O8A C24A H24D 109.9 . . ?
O8A C24A C23A 109.0(15) . . ?
H24C C24A H24D 108.3 . . ?
C23A C24A H24C 109.9 . . ?
C23A C24A H24D 109.9 . . ?
O8A C21A H21C 110.8 . . ?
O8A C21A H21D 110.8 . . ?
O8A C21A C22A 104.9(13) . . ?
H21C C21A H21D 108.8 . . ?
C22A C21A H21C 110.8 . . ?
C22A C21A H21D 110.8 . . ?
C21A C22A H22C 112.8 . . ?
C21A C22A H22D 112.8 . . ?
C21A C22A C23A 94.9(13) . . ?
H22C C22A H22D 110.2 . . ?
C23A C22A H22C 112.8 . . ?
C23A C22A H22D 112.8 . . ?
C24A C23A C22A 97.7(13) . . ?
C24A C23A H23C 112.2 . . ?
C24A C23A H23D 112.2 . . ?
C22A C23A H23C 112.2 . . ?
C22A C23A H23D 112.2 . . ?
H23C C23A H23D 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O5 C12 Li1 158.9(3) . . . . ?
Na1 O5 C12 O4 159.4(7) . . . . ?
Na1 O5 C12 N3 -18.3(6) . . . . ?
Na1 O5 C13 O6 -148.7(7) . . . . ?
Na1 O5 C13 N4 31.9(11) . . . . ?
Na1 N3 C12 Li1 -156.3(11) . . . . ?
Na1 N3 C12 O4 -160.6(6) . . . . ?
Na1 N3 C12 O5 17.5(6) . . . . ?
Na1 O8 C24 C23 -178.2(16) . . . . ?
Na1 O8 C21 C22 -147.4(15) . . . . ?
Na1 O8A C24A C23A -159(2) . . . . ?
Na1 O8A C21A C22A 126(2) . . . . ?
Na2 O2 C4 Li1 -165.3(7) . . . . ?
Na2 O2 C4 O1 -177.1(6) . . . . ?
Na2 O2 C4 N1 7.2(11) . . . . ?
Na2 O2 C5 Li1 169.5(4) . . . . ?
Na2 O2 C5 O3 171.3(8) . . . . ?
Na2 O2 C5 N2 -4.9(7) . . . . ?
Na2 N2 C5 Li1 -163.4(11) . . . . ?
Na2 N2 C5 O2 4.6(6) . . . . ?
Na2 N2 C5 O3 -172.2(6) . . . . ?
Na2 N2 Si2A C8A -18(3) . . . . ?
Na2 N2 Si2A C7A -132(5) . . . . ?
Na2 N2 Si2A C6A 98(2) . . . . ?
Na2 O7 C17 C18 -158(2) . . . . ?
Na2 O7 C20 C19 167.7(13) . . . . ?
Na2 C17 C18 C19 -37(6) . . . . ?
Na2 O7A C17A C18A -152.5(18) . . . . ?
Na2 O7A C20A C19A -175.2(19) . . . . ?
Li1 O1 C4 O2 20.9(13) . . . . ?
Li1 O1 C4 N1 -163.7(7) . . . . ?
Li1 O3 C5 O2 -3.1(14) . . . . ?
Li1 O3 C5 N2 172.8(7) . . . . ?
Li1 O4 C12 Na1 103.1(16) . . . . ?
Li1 O4 C12 O5 -1.0(12) . . . . ?
Li1 O4 C12 N3 176.6(7) . . . . ?
Li1 O6 C13 O5 -1.6(13) . . . . ?
Li1 O6 C13 N4 177.8(7) . . . . ?
Si1 N1 C4 Li1 -9.2(13) . . . . ?
Si1 N1 C4 O1 9.1(9) . . . . ?
Si1 N1 C4 O2 -174.6(5) . . . . ?
Si2 N2 C5 Na2 166.0(9) . . . . ?
Si2 N2 C5 Li1 2.6(17) . . . . ?
Si2 N2 C5 O2 170.6(8) . . . . ?
Si2 N2 C5 O3 -6.2(12) . . . . ?
Si3 N3 C12 Na1 169.8(6) . . . . ?
Si3 N3 C12 Li1 13.5(15) . . . . ?
Si3 N3 C12 O4 9.2(9) . . . . ?
Si3 N3 C12 O5 -172.6(5) . . . . ?
Si4 N4 C13 O5 -179.9(5) . . . . ?
Si4 N4 C13 O6 0.6(10) . . . . ?
C1 Si1 N1 C4 52.1(6) . . . . ?
C2 Si1 N1 C4 -73.3(7) . . . . ?
C3 Si1 N1 C4 170.4(6) . . . . ?
C4 O2 C5 Na2 -173.7(7) . . . . ?
C4 O2 C5 Li1 -4.1(7) . . . . ?
C4 O2 C5 O3 -2.4(12) . . . . ?
C4 O2 C5 N2 -178.6(6) . . . . ?
C5 O2 C4 Li1 4.1(7) . . . . ?
C5 O2 C4 O1 -7.6(12) . . . . ?
C5 O2 C4 N1 176.7(6) . . . . ?
C5 N2 Si2A C8A 166(2) . . . . ?
C5 N2 Si2A C7A 53(6) . . . . ?
C5 N2 Si2A C6A -78(2) . . . . ?
C6 Si2 N2 Na2 101.1(11) . . . . ?
C6 Si2 N2 C5 -55.9(14) . . . . ?
C7 Si2 N2 Na2 -139(3) . . . . ?
C7 Si2 N2 C5 64(3) . . . . ?
C8 Si2 N2 Na2 -18.5(14) . . . . ?
C8 Si2 N2 C5 -175.5(10) . . . . ?
C9 Si3 N3 Na1 92.4(6) . . . . ?
C9 Si3 N3 C12 -71.4(7) . . . . ?
C10 Si3 N3 Na1 -26.5(6) . . . . ?
C10 Si3 N3 C12 169.7(6) . . . . ?
C11 Si3 N3 Na1 -142.5(6) . . . . ?
C11 Si3 N3 C12 53.7(7) . . . . ?
C12 O5 C13 O6 4.4(12) . . . . ?
C12 O5 C13 N4 -175.0(6) . . . . ?
C13 O5 C12 Na1 -162.5(7) . . . . ?
C13 O5 C12 Li1 -3.6(7) . . . . ?
C13 O5 C12 O4 -3.0(12) . . . . ?
C13 O5 C12 N3 179.2(6) . . . . ?
C14 Si4 N4 C13 63.8(8) . . . . ?
C15 Si4 N4 C13 -62.4(7) . . . . ?
C16 Si4 N4 C13 -178.6(7) . . . . ?
O7 C17 C18 C19 -7(4) . . . . ?
C17 O7 C20 C19 39(3) . . . . ?
C17 C18 C19 C20 30(3) . . . . ?
C18 C19 C20 O7 -42(2) . . . . ?
C20 O7 C17 Na2 138(2) . . . . ?
C20 O7 C17 C18 -20(4) . . . . ?
O8 C24 C23 C22 -29(2) . . . . ?
C24 O8 C21 Na1 -172(3) . . . . ?
C24 O8 C21 C22 41(3) . . . . ?
C21 O8 C24 C23 -8(3) . . . . ?
C21 C22 C23 C24 56(2) . . . . ?
C23 C22 C21 Na1 -81(2) . . . . ?
C23 C22 C21 O8 -57(2) . . . . ?
O9 C25 C26 C27 29(2) . . . . ?
C25 O9 C28 C27 34(2) . . . . ?
C25 C26 C27 C28 -8(2) . . . . ?
C26 C27 C28 O9 -15(2) . . . . ?
C28 O9 C25 C26 -41(2) . . . . ?
O10 C29 C30 C31 -28(4) . . . . ?
C29 O10 C32 C31 29(3) . . . . ?
C29 C30 C31 C32 44(3) . . . . ?
C30 C31 C32 O10 -49(4) . . . . ?
C32 O10 C29 C30 -1(4) . . . . ?
O7A C17A C18A C19A -66(2) . . . . ?
C17A O7A C20A C19A -20(3) . . . . ?
C17A C18A C19A C20A 55(3) . . . . ?
C18A C19A C20A O7A -24(3) . . . . ?
C20A O7A C17A C18A 57(3) . . . . ?
Si2A N2 C5 Na2 177.1(14) . . . . ?
Si2A N2 C5 Li1 14(2) . . . . ?
Si2A N2 C5 O2 -178.3(13) . . . . ?
Si2A N2 C5 O3 4.8(16) . . . . ?
O8A C24A C23A C22A 34(3) . . . . ?
O8A C21A C22A C23A 51(3) . . . . ?
C24A O8A C21A C22A -31(3) . . . . ?
C21A O8A C24A C23A -2(4) . . . . ?
C21A C22A C23A C24A -48(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.738055
2 0.261945
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RMG164
_database_code_depnum_ccdc_archive 'CCDC 1873069'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C9 H12 Li N O3'
_chemical_formula_sum            'C9 H12 Li N O3'
_chemical_formula_weight         189.14
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   5.4312(10)
_cell_length_b                   7.6252(16)
_cell_length_c                   12.092(2)
_cell_angle_alpha                84.577(15)
_cell_angle_beta                 87.445(14)
_cell_angle_gamma                76.369(17)
_cell_volume                     484.37(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    809
_cell_measurement_temperature    153
_cell_measurement_theta_max      29.2934
_cell_measurement_theta_min      3.3532
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2968
_exptl_crystal_description       block
_exptl_crystal_F_000             200.1140
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2777
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.36
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.9179
_diffrn_measured_fraction_theta_max 0.8932
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   49.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4381   37.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00  -48.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4381  142.0000   40.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00  -32.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4381  179.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -90.00    5.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4381  -37.0000  -60.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0021963000
_diffrn_orient_matrix_UB_12      0.0306183000
_diffrn_orient_matrix_UB_13      -0.0572018000
_diffrn_orient_matrix_UB_21      0.0379054000
_diffrn_orient_matrix_UB_22      0.0781244000
_diffrn_orient_matrix_UB_23      0.0135042000
_diffrn_orient_matrix_UB_31      0.1289443000
_diffrn_orient_matrix_UB_32      -0.0467956000
_diffrn_orient_matrix_UB_33      -0.0044125000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1145
_reflns_number_total             1891
_reflns_odcompleteness_completeness 89.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.3836
_refine_diff_density_min         -0.4085
_refine_diff_density_rms         0.0958
_refine_ls_d_res_high            0.7829
_refine_ls_d_res_low             6.0634
_refine_ls_goodness_of_fit_ref   1.0978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.0978
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+0.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1939
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Li1 Li 0.3380(8) 0.9582(8) 0.4254(4) 0.0347(13) Uani 1.000000 .
O1 O -0.0264(3) 0.9414(3) 0.64140(17) 0.0410(7) Uani 1.000000 .
O2 O 0.3793(3) 0.9095(3) 0.58495(16) 0.0341(6) Uani 1.000000 .
O3 O 0.5034(4) 0.7365(3) 0.35680(19) 0.0500(7) Uani 1.000000 .
N1 N 0.2829(4) 0.8445(3) 0.76719(18) 0.0277(6) Uani 1.000000 .
C1 C 0.5270(5) 0.7730(4) 0.7999(3) 0.0364(8) Uani 1.000000 .
H1 H 0.6741(5) 0.7559(4) 0.7529(3) 0.0436(10) Uiso 1.000000 R
C2 C 0.5214(6) 0.7311(5) 0.9113(3) 0.0481(10) Uani 1.000000 .
H2 H 0.6638(6) 0.6780(5) 0.9560(3) 0.0578(12) Uiso 1.000000 R
C3 C 0.2669(6) 0.7801(5) 0.9494(3) 0.0521(10) Uani 1.000000 .
H3 H 0.2071(6) 0.7674(5) 1.0241(3) 0.0626(12) Uiso 1.000000 R
C4 C 0.1246(5) 0.8484(5) 0.8597(3) 0.0388(8) Uani 1.000000 .
H4 H -0.0543(5) 0.8917(5) 0.8603(3) 0.0465(10) Uiso 1.000000 R
C5 C 0.2042(5) 0.9033(4) 0.6563(2) 0.0286(7) Uani 1.000000 .
C6 C 0.7100(9) 0.6109(7) 0.4079(4) 0.0917(19) Uani 1.000000 .
H6a H 0.7589(9) 0.6591(7) 0.4747(4) 0.110(2) Uiso 1.000000 R
H6b H 0.6615(9) 0.4954(7) 0.4311(4) 0.110(2) Uiso 1.000000 R
C7 C 0.9195(7) 0.5805(7) 0.3296(4) 0.0803(15) Uani 1.000000 .
H7a H 1.0466(7) 0.6473(7) 0.3470(4) 0.0964(18) Uiso 1.000000 R
H7b H 1.0023(7) 0.4499(7) 0.3316(4) 0.0964(18) Uiso 1.000000 R
C8 C 0.8118(8) 0.6477(6) 0.2185(4) 0.0692(13) Uani 1.000000 .
H8a H 0.8884(8) 0.7457(6) 0.1838(4) 0.0830(15) Uiso 1.000000 R
H8b H 0.8422(8) 0.5484(6) 0.1688(4) 0.0830(15) Uiso 1.000000 R
C9 C 0.5349(7) 0.7170(6) 0.2400(3) 0.0596(11) Uani 1.000000 .
H9a H 0.4392(7) 0.6306(6) 0.2183(3) 0.0715(13) Uiso 1.000000 R
H9b H 0.4726(7) 0.8352(6) 0.1971(3) 0.0715(13) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Li1 2.790(9) 2_676 ?
Li1 O1 1.870(5) 2_576 ?
Li1 O2 1.943(5) . ?
Li1 O2 2.019(5) 2_676 ?
Li1 O3 1.959(6) . ?
O1 C5 1.234(3) . ?
O2 C5 1.262(3) . ?
O3 C6 1.415(4) . ?
O3 C9 1.432(4) . ?
N1 C1 1.370(3) . ?
N1 C4 1.378(4) . ?
N1 C5 1.424(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.355(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.350(4) . ?
C4 H4 0.9500 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.437(6) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.485(6) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C9 1.492(5) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Li1 O1 121.7(3) 2_676 2_576 ?
O2 Li1 O1 123.8(3) . 2_576 ?
O3 Li1 O1 109.3(3) . 2_576 ?
O3 Li1 O2 100.8(2) . 2_676 ?
O3 Li1 O2 107.6(2) . . ?
C5 O1 Li1 160.0(2) . 2_576 ?
C5 O2 Li1 132.2(2) . 2_676 ?
C5 O2 Li1 125.9(2) . . ?
C6 O3 Li1 120.9(3) . . ?
C9 O3 Li1 126.1(3) . . ?
C9 O3 C6 106.1(3) . . ?
C4 N1 C1 108.5(2) . . ?
C5 N1 C1 126.0(2) . . ?
C5 N1 C4 125.5(2) . . ?
H1 C1 N1 126.08(16) . . ?
C2 C1 N1 107.8(3) . . ?
C2 C1 H1 126.08(18) . . ?
H2 C2 C1 125.95(18) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 H2 125.95(18) . . ?
H3 C3 C2 126.45(18) . . ?
C4 C3 C2 107.1(3) . . ?
C4 C3 H3 126.45(19) . . ?
C3 C4 N1 108.5(3) . . ?
H4 C4 N1 125.76(15) . . ?
H4 C4 C3 125.76(19) . . ?
O2 C5 O1 127.8(3) . . ?
N1 C5 O1 116.3(2) . . ?
N1 C5 O2 115.9(2) . . ?
H6a C6 O3 110.0(2) . . ?
H6b C6 O3 110.0(3) . . ?
H6b C6 H6a 108.3 . . ?
C7 C6 O3 108.7(4) . . ?
C7 C6 H6a 110.0(3) . . ?
C7 C6 H6b 110.0(3) . . ?
H7a C7 C6 110.5(3) . . ?
H7b C7 C6 110.5(3) . . ?
H7b C7 H7a 108.7 . . ?
C8 C7 C6 106.2(3) . . ?
C8 C7 H7a 110.5(3) . . ?
C8 C7 H7b 110.5(3) . . ?
H8a C8 C7 110.7(3) . . ?
H8b C8 C7 110.7(3) . . ?
H8b C8 H8a 108.8 . . ?
C9 C8 C7 105.0(3) . . ?
C9 C8 H8a 110.7(2) . . ?
C9 C8 H8b 110.7(2) . . ?
C8 C9 O3 106.5(3) . . ?
H9a C9 O3 110.4(2) . . ?
H9a C9 C8 110.4(2) . . ?
H9b C9 O3 110.42(19) . . ?
H9b C9 C8 110.4(2) . . ?
H9b C9 H9a 108.6 . . ?


_olex2_submission_original_sample_id RMG164
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmg2028
_database_code_depnum_ccdc_archive 'CCDC 1873070'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C98 H198 Li12 N14 O28'
_chemical_formula_sum            'C98 H198 Li12 N14 O28'
_chemical_formula_weight         2104.02
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li 0.00116 0.00033 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.8500(7)
_cell_length_b                   15.5422(6)
_cell_length_c                   17.5104(7)
_cell_angle_alpha                110.729(4)
_cell_angle_beta                 95.790(3)
_cell_angle_gamma                98.130(4)
_cell_volume                     3691.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10007
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.4360
_cell_measurement_theta_min      4.3790
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.9463
_exptl_crystal_description       plate
_exptl_crystal_F_000             1147.6347
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34191
_diffrn_reflns_theta_full        73.5199
_diffrn_reflns_theta_max         73.52
_diffrn_reflns_theta_min         5.77
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9703
_diffrn_measured_fraction_theta_max 0.9703
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  125.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   98.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00  100.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -19.0000  -60.0000 117

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   77.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   86.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   94.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  150.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00  134.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  178.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000   37.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   56.00  150.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00  116.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   94.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega  100.00  178.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   90.00  178.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00  105.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00  116.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   94.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 20 omega   90.00  178.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 21 omega  100.00  178.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 22 omega  -16.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   86.0000 -108.0000 56

#__ type_ start__ end____ width___ exp.time_
 23 omega  -73.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  150.0000 117

#__ type_ start__ end____ width___ exp.time_
 24 omega   35.00  125.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 25 omega   26.00  126.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00  125.00   1.0000    6.2150
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   30.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0076117000
_diffrn_orient_matrix_UB_12      0.0203389000
_diffrn_orient_matrix_UB_13      -0.0801266000
_diffrn_orient_matrix_UB_21      0.0891462000
_diffrn_orient_matrix_UB_22      -0.0374668000
_diffrn_orient_matrix_UB_23      -0.0191443000
_diffrn_orient_matrix_UB_31      -0.0572433000
_diffrn_orient_matrix_UB_32      -0.0991824000
_diffrn_orient_matrix_UB_33      -0.0479987000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9486
_reflns_number_total             14449
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7380
_refine_diff_density_min         -0.5573
_refine_diff_density_rms         0.0787
_refine_ls_d_res_high            0.8039
_refine_ls_d_res_low             7.6726
_refine_ls_goodness_of_fit_ref   0.9886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    197
_refine_ls_number_parameters     761
_refine_ls_number_reflns         14449
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      0.9836
_refine_ls_shift/su_max          0.1444
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1892P)²+0.7468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.3103
_olex2_refinement_description    
;
PLATON SQUEEZE used to remove traces of disordered solvent.

Approx 102 electorn equivalents were removed from 818 cubic
A of cell volume.


1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C3-C4 = C3-C5 = C3A-C4A = C3A-C5A = C30-C32 = C30-C33
 1.53 with sigma of 0.01
 C17-C18 = C17-C19 = C17A-C18A = C17A-C19A
 1.53 with sigma of 0.01
 C31-C34 = C31-C35 = C31A-C34A = C31A-C35A = C30A-C32A = C30A-C33A
 1.53 with sigma of 0.01
 C3-N1 = C3A-N1 = N5-C30 = N5-C31 = N5-C30A = N5-C31A = N3-C17
 1.47 with sigma of 0.01
 N3-C17A
 1.47 with sigma of 0.01
3. Rigid bond restraints
 N1, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C3 \\sim C4 \\sim C5: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
N5 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.02
N3 \\sim C17 \\sim C18 \\sim C19: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
5. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=Sof(C5A)=Sof(H5Aa)=
 Sof(H5Ab)=Sof(H5Ac)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(H4c)=Sof(C5)=Sof(H5a)=Sof(H5b)=
 Sof(H5c)=FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32d)=Sof(H32e)=
 Sof(H32f)=Sof(C33A)=Sof(H33d)=Sof(H33e)=Sof(H33f)=Sof(C34A)=Sof(H34d)=
 Sof(H34e)=Sof(H34f)=Sof(C35A)=Sof(H35d)=Sof(H35e)=Sof(H35f)=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(H32c)=
 Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(H33c)=Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(H34c)=
 Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(H35c)=FVAR(2)
 Sof(C17A)=Sof(H17A)=Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C18A)=
 Sof(H18d)=Sof(H18e)=Sof(H18f)=1-FVAR(3)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C19)=Sof(H19a)=
 Sof(H19b)=Sof(H19c)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C16(H16), C17(H17), C23(H23), C24(H24),
 C30(H30), C31(H31), C37(H37), C38(H38), C44(H44), C45(H45), C3A(H3A),
 C31A(H31A), C30A(H30A), C17A(H17A)
6.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C11(H11a,
 H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c),
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,
 H28b,H28c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c),
 C35(H35a,H35b,H35c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c), C41(H41a,H41b,
 H41c), C42(H42a,H42b,H42c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,
 H48b,H48c), C49(H49a,H49b,H49c), C4A(H4Aa,H4Ab,H4Ac), C5A(H5Aa,H5Ab,H5Ac),
 C32A(H32d,H32e,H32f), C33A(H33d,H33e,H33f), C34A(H34d,H34e,H34f), C35A(H35d,
 H35e,H35f), C19A(H19d,H19e,H19f), C18A(H18d,H18e,H18f)
6.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Li1 Li 0.4821(3) 0.9459(3) 0.9100(2) 0.0403(9) Uani 1.000000 . . .
Li2 Li 0.5879(3) 0.9926(3) 0.7917(2) 0.0418(9) Uani 1.000000 . . .
Li3 Li 0.6223(3) 0.8492(3) 0.8287(3) 0.0469(10) Uani 1.000000 . . .
Li4 Li 0.4205(3) 0.8262(3) 0.7455(3) 0.0444(10) Uani 1.000000 . . .
Li5 Li 0.4589(4) 0.8187(4) 1.0711(3) 0.0575(13) Uani 1.000000 . . .
Li6 Li 0.6042(3) 0.8792(3) 1.0199(3) 0.0427(9) Uani 1.000000 . . .
O1 O 0.48121(13) 0.77599(14) 0.65028(12) 0.0532(5) Uani 1.000000 . . .
O2 O 0.60827(12) 0.87269(12) 0.72442(10) 0.0432(4) Uani 1.000000 . . .
O3 O 0.29614(13) 0.75906(13) 0.68699(11) 0.0493(5) Uani 1.000000 . . .
O4 O 0.32867(15) 0.68008(17) 0.56262(12) 0.0660(6) Uani 1.000000 . . .
H4 H 0.3817(7) 0.712(2) 0.5850(10) 0.0990(10) Uiso 1.000000 GR . .
O5 O 0.38574(18) 0.89827(17) 1.22518(17) 0.0777(8) Uani 1.000000 . . .
O6 O 0.37730(17) 0.7656(2) 1.11784(14) 0.0752(7) Uani 1.000000 . . .
O7 O 0.48039(12) 0.79455(12) 0.96371(10) 0.0423(4) Uani 1.000000 . . .
O8 O 0.48219(12) 0.81109(11) 0.84348(10) 0.0393(4) Uani 1.000000 . . .
O9 O 0.60061(15) 1.00574(14) 1.01312(15) 0.0617(6) Uani 1.000000 . . .
O10 O 0.6407(2) 0.98610(15) 0.89207(12) 0.0720(7) Uani 1.000000 . . .
O11 O 0.42318(12) 1.10674(12) 0.87218(10) 0.0418(4) Uani 1.000000 . . .
O12 O 0.44710(12) 0.96425(11) 0.80059(10) 0.0386(4) Uani 1.000000 . . .
O13 O 0.68997(18) 0.82600(17) 0.9640(2) 0.0896(10) Uani 1.000000 . . .
O14 O 0.71231(18) 0.77542(18) 0.83278(18) 0.0761(7) Uani 1.000000 . . .
N1 N 0.61065(19) 0.77995(19) 0.59237(15) 0.0598(7) Uani 1.000000 D U .
N2 N 0.18210(16) 0.66096(18) 0.58289(14) 0.0538(6) Uani 1.000000 . . .
N3 N 0.30940(19) 0.76243(16) 1.22458(15) 0.0549(6) Uani 1.000000 D U .
N4 N 0.45844(17) 0.66496(14) 0.84711(13) 0.0457(5) Uani 1.000000 . . .
N5 N 0.74181(15) 1.07366(17) 1.00432(15) 0.0538(6) Uani 1.000000 D U .
N6 N 0.37289(15) 1.04345(15) 0.73434(12) 0.0428(5) Uani 1.000000 . . .
N7 N 0.80088(17) 0.74093(18) 0.92597(15) 0.0529(6) Uani 1.000000 . . .
C1 C 0.56530(17) 0.81013(18) 0.65736(15) 0.0403(5) Uani 1.000000 . . .
C2 C 0.7054(3) 0.8182(3) 0.5953(3) 0.0762(11) Uani 1.000000 . . .
H2 H 0.7171(3) 0.7820(3) 0.5386(3) 0.0914(13) Uiso 1.000000 R . .
C3 C 0.5574(5) 0.7007(5) 0.5173(3) 0.090(2) Uani 0.684(9) D U 1
H3 H 0.4913(5) 0.6862(5) 0.5235(3) 0.107(2) Uiso 0.684(9) R . 1
C4 C 0.6043(7) 0.6143(5) 0.5058(6) 0.110(3) Uani 0.684(9) D U 1
H4a H 0.660(3) 0.622(2) 0.481(4) 0.166(4) Uiso 0.684(9) GR . 1
H4b H 0.621(4) 0.610(3) 0.5597(7) 0.166(4) Uiso 0.684(9) GR . 1
H4c H 0.5614(18) 0.5572(7) 0.469(3) 0.166(4) Uiso 0.684(9) GR . 1
C5 C 0.5652(8) 0.7202(8) 0.4377(4) 0.123(3) Uani 0.684(9) D U 1
H5a H 0.570(6) 0.7875(10) 0.4501(10) 0.185(5) Uiso 0.684(9) GR . 1
H5b H 0.620(3) 0.700(5) 0.416(3) 0.185(5) Uiso 0.684(9) GR . 1
H5c H 0.510(3) 0.686(4) 0.3964(17) 0.185(5) Uiso 0.684(9) GR . 1
C6 C 0.7728(3) 0.7942(4) 0.6494(3) 0.1059(16) Uani 1.000000 . . .
H6a H 0.777(2) 0.837(2) 0.7069(5) 0.159(2) Uiso 1.000000 GR . .
H6b H 0.7522(16) 0.7296(11) 0.645(2) 0.159(2) Uiso 1.000000 GR . .
H6c H 0.8333(7) 0.800(3) 0.6320(17) 0.159(2) Uiso 1.000000 GR . .
C7 C 0.7190(5) 0.9160(4) 0.5982(4) 0.126(2) Uani 1.000000 . . .
H7a H 0.6640(14) 0.9248(11) 0.568(3) 0.189(3) Uiso 1.000000 GR . .
H7b H 0.729(3) 0.9597(4) 0.6559(4) 0.189(3) Uiso 1.000000 GR . .
H7c H 0.773(2) 0.9278(12) 0.573(3) 0.189(3) Uiso 1.000000 GR . .
C8 C 0.27052(19) 0.7037(2) 0.61535(16) 0.0478(6) Uani 1.000000 . . .
C9 C 0.1115(2) 0.6834(3) 0.6365(2) 0.0655(9) Uani 1.000000 . . .
H9 H 0.1426(2) 0.7349(3) 0.6896(2) 0.0786(11) Uiso 1.000000 R . .
C10 C 0.1526(2) 0.5893(2) 0.49802(19) 0.0655(9) Uani 1.000000 . . .
H10 H 0.0846(2) 0.5679(2) 0.49247(19) 0.0786(11) Uiso 1.000000 R . .
C11 C 0.0727(3) 0.6012(3) 0.6575(3) 0.0820(12) Uani 1.000000 . . .
H11a H 0.041(2) 0.5497(9) 0.6068(4) 0.1229(17) Uiso 1.000000 GR . .
H11b H 0.1231(4) 0.5807(15) 0.6830(19) 0.1229(17) Uiso 1.000000 GR . .
H11c H 0.0294(17) 0.6197(7) 0.6962(16) 0.1229(17) Uiso 1.000000 GR . .
C12 C 0.0357(3) 0.7197(4) 0.5991(3) 0.1021(15) Uani 1.000000 . . .
H12a H 0.0634(3) 0.768(2) 0.580(2) 0.153(2) Uiso 1.000000 GR . .
H12b H -0.0028(16) 0.6679(7) 0.5519(15) 0.153(2) Uiso 1.000000 GR . .
H12c H -0.0023(17) 0.746(3) 0.6409(8) 0.153(2) Uiso 1.000000 GR . .
C13 C 0.1651(4) 0.6290(4) 0.4320(2) 0.1006(16) Uani 1.000000 . . .
H13a H 0.143(3) 0.6882(15) 0.4467(13) 0.151(2) Uiso 1.000000 GR . .
H13b H 0.2307(5) 0.640(3) 0.4276(18) 0.151(2) Uiso 1.000000 GR . .
H13c H 0.130(2) 0.5844(13) 0.3789(6) 0.151(2) Uiso 1.000000 GR . .
C14 C 0.1947(3) 0.5033(3) 0.4851(3) 0.0883(13) Uani 1.000000 . . .
H14a H 0.2611(5) 0.5193(6) 0.486(2) 0.1325(19) Uiso 1.000000 GR . .
H14b H 0.185(2) 0.4805(15) 0.5297(12) 0.1325(19) Uiso 1.000000 GR . .
H14c H 0.1659(17) 0.4543(9) 0.4317(10) 0.1325(19) Uiso 1.000000 GR . .
C15 C 0.3590(2) 0.8109(2) 1.18828(19) 0.0538(7) Uani 1.000000 . . .
C16 C 0.2837(3) 0.6605(2) 1.1895(3) 0.0752(10) Uani 1.000000 . . .
H16 H 0.2526(3) 0.6452(2) 1.2324(3) 0.0903(12) Uiso 1.000000 R . .
C17 C 0.2866(7) 0.8036(7) 1.3076(4) 0.077(2) Uani 0.616(11) D U 1
H17 H 0.3065(7) 0.8724(7) 1.3217(4) 0.092(3) Uiso 0.616(11) R . 1
C18 C 0.3460(8) 0.7859(8) 1.3733(5) 0.092(3) Uani 0.616(11) D U 1
H18a H 0.334(3) 0.7189(10) 1.363(2) 0.139(4) Uiso 0.616(11) GR . 1
H18b H 0.4111(8) 0.806(4) 1.371(3) 0.139(4) Uiso 0.616(11) GR . 1
H18c H 0.332(3) 0.822(3) 1.4279(6) 0.139(4) Uiso 0.616(11) GR . 1
C19 C 0.1839(6) 0.7932(7) 1.3093(6) 0.090(2) Uani 0.616(11) D U 1
H19a H 0.1535(8) 0.807(4) 1.264(2) 0.135(3) Uiso 0.616(11) GR . 1
H19b H 0.1587(10) 0.7289(13) 1.303(4) 0.135(3) Uiso 0.616(11) GR . 1
H19c H 0.1730(7) 0.837(3) 1.3621(17) 0.135(3) Uiso 0.616(11) GR . 1
C20 C 0.2114(3) 0.6237(3) 1.1156(3) 0.0923(13) Uani 1.000000 . . .
H20a H 0.1577(11) 0.653(2) 1.1285(7) 0.138(2) Uiso 1.000000 GR . .
H20b H 0.2352(9) 0.638(2) 1.0703(8) 0.138(2) Uiso 1.000000 GR . .
H20c H 0.1931(19) 0.5557(5) 1.0988(14) 0.138(2) Uiso 1.000000 GR . .
C21 C 0.3644(4) 0.6114(3) 1.1840(4) 0.1035(16) Uani 1.000000 . . .
H21a H 0.3989(16) 0.622(2) 1.1421(18) 0.155(2) Uiso 1.000000 GR . .
H21b H 0.4049(15) 0.636(2) 1.2378(7) 0.155(2) Uiso 1.000000 GR . .
H21c H 0.3422(4) 0.5441(5) 1.168(3) 0.155(2) Uiso 1.000000 GR . .
C22 C 0.47357(16) 0.75854(16) 0.88539(14) 0.0367(5) Uani 1.000000 . . .
C23 C 0.4541(3) 0.6001(2) 0.8914(2) 0.0609(8) Uani 1.000000 . . .
H23 H 0.4505(3) 0.5367(2) 0.8479(2) 0.0731(10) Uiso 1.000000 R . .
C24 C 0.4521(2) 0.6220(2) 0.75594(17) 0.0562(7) Uani 1.000000 . . .
H24 H 0.4548(2) 0.6744(2) 0.73522(17) 0.0674(9) Uiso 1.000000 R . .
C25 C 0.3667(3) 0.5933(3) 0.9287(2) 0.0773(11) Uani 1.000000 . . .
H25a H 0.3704(10) 0.6502(10) 0.9777(12) 0.1160(17) Uiso 1.000000 GR . .
H25b H 0.3134(4) 0.587(2) 0.8879(7) 0.1160(17) Uiso 1.000000 GR . .
H25c H 0.3599(12) 0.5386(13) 0.9446(18) 0.1160(17) Uiso 1.000000 GR . .
C26 C 0.5411(3) 0.6164(3) 0.9525(2) 0.0734(10) Uani 1.000000 . . .
H26a H 0.5954(3) 0.627(2) 0.9273(7) 0.1101(15) Uiso 1.000000 GR . .
H26b H 0.5419(11) 0.6711(13) 1.0026(8) 0.1101(15) Uiso 1.000000 GR . .
H26c H 0.5420(11) 0.5611(9) 0.9670(15) 0.1101(15) Uiso 1.000000 GR . .
C27 C 0.5336(3) 0.5766(3) 0.7318(2) 0.0761(11) Uani 1.000000 . . .
H27a H 0.5908(3) 0.6221(7) 0.7593(15) 0.1142(16) Uiso 1.000000 GR . .
H27b H 0.5322(12) 0.5227(13) 0.7487(17) 0.1142(16) Uiso 1.000000 GR . .
H27c H 0.5307(12) 0.5554(19) 0.6716(3) 0.1142(16) Uiso 1.000000 GR . .
C28 C 0.3596(3) 0.5566(2) 0.7154(2) 0.0709(10) Uani 1.000000 . . .
H28a H 0.3542(8) 0.5035(10) 0.7334(14) 0.1064(15) Uiso 1.000000 GR . .
H28b H 0.3096(3) 0.5907(6) 0.7316(14) 0.1064(15) Uiso 1.000000 GR . .
H28c H 0.3555(8) 0.5336(16) 0.6551(2) 0.1064(15) Uiso 1.000000 GR . .
C29 C 0.65845(16) 1.02115(16) 0.97002(15) 0.0362(5) Uani 1.000000 . . .
C30 C 0.8239(3) 1.0893(3) 0.9726(3) 0.0516(9) Uani 0.695(4) D U 1
H30 H 0.8723(3) 1.1304(3) 1.0207(3) 0.0619(11) Uiso 0.695(4) R . 1
C31 C 0.7491(3) 1.1228(3) 1.1000(2) 0.0537(10) Uani 0.695(4) D U 1
H31 H 0.6858(3) 1.1106(3) 1.1133(2) 0.0644(11) Uiso 0.695(4) R . 1
C32 C 0.8565(5) 0.9967(4) 0.9332(5) 0.0631(16) Uani 0.695(4) D U 1
H32a H 0.859(3) 0.9646(14) 0.9723(10) 0.095(2) Uiso 0.695(4) GR . 1
H32b H 0.8134(15) 0.9569(11) 0.8827(14) 0.095(2) Uiso 0.695(4) GR . 1
H32c H 0.9181(12) 1.0093(4) 0.919(2) 0.095(2) Uiso 0.695(4) GR . 1
C33 C 0.8124(4) 1.1413(5) 0.9144(4) 0.0645(14) Uani 0.695(4) D U 1
H33a H 0.764(2) 1.1034(14) 0.8671(14) 0.097(2) Uiso 0.695(4) GR . 1
H33b H 0.795(3) 1.2013(14) 0.9438(8) 0.097(2) Uiso 0.695(4) GR . 1
H33c H 0.8707(9) 1.153(3) 0.895(2) 0.097(2) Uiso 0.695(4) GR . 1
C34 C 0.8103(5) 1.0822(4) 1.1468(3) 0.0636(14) Uani 0.695(4) D U 1
H34a H 0.8738(7) 1.095(3) 1.137(2) 0.095(2) Uiso 0.695(4) GR . 1
H34b H 0.808(2) 1.111(2) 1.2061(4) 0.095(2) Uiso 0.695(4) GR . 1
H34c H 0.7886(17) 1.0144(6) 1.1277(18) 0.095(2) Uiso 0.695(4) GR . 1
C35 C 0.7784(5) 1.2283(3) 1.1276(6) 0.0631(15) Uani 0.695(4) D U 1
H35a H 0.777(3) 1.2578(4) 1.1870(8) 0.095(2) Uiso 0.695(4) GR . 1
H35b H 0.8411(11) 1.2432(4) 1.117(2) 0.095(2) Uiso 0.695(4) GR . 1
H35c H 0.7360(16) 1.2520(5) 1.0968(18) 0.095(2) Uiso 0.695(4) GR . 1
C36 C 0.41523(17) 1.03825(17) 0.80411(14) 0.0370(5) Uani 1.000000 . . .
C37 C 0.3355(2) 1.1263(2) 0.73494(18) 0.0535(7) Uani 1.000000 . . .
H37 H 0.3082(2) 1.1124(2) 0.67628(18) 0.0642(8) Uiso 1.000000 R . .
C38 C 0.3691(2) 0.9682(2) 0.65257(15) 0.0507(7) Uani 1.000000 . . .
H38 H 0.3942(2) 0.9163(2) 0.66300(15) 0.0608(8) Uiso 1.000000 R . .
C39 C 0.4310(3) 1.0024(3) 0.6009(2) 0.0726(10) Uani 1.000000 . . .
H39a H 0.4043(11) 1.0483(16) 0.5838(16) 0.1089(15) Uiso 1.000000 GR . .
H39b H 0.4923(7) 1.032(2) 0.6338(7) 0.1089(15) Uiso 1.000000 GR . .
H39c H 0.4363(17) 0.9492(4) 0.5517(10) 0.1089(15) Uiso 1.000000 GR . .
C40 C 0.2703(3) 0.9280(3) 0.6078(2) 0.0701(9) Uani 1.000000 . . .
H40a H 0.2331(5) 0.9084(19) 0.6440(7) 0.1052(14) Uiso 1.000000 GR . .
H40b H 0.2446(7) 0.9760(7) 0.5933(16) 0.1052(14) Uiso 1.000000 GR . .
H40c H 0.2696(3) 0.8739(13) 0.5573(10) 0.1052(14) Uiso 1.000000 GR . .
C41 C 0.2567(3) 1.1415(3) 0.7840(2) 0.0721(10) Uani 1.000000 . . .
H41a H 0.2094(10) 1.0842(8) 0.7633(13) 0.1081(14) Uiso 1.000000 GR . .
H41b H 0.2799(5) 1.157(2) 0.8426(4) 0.1081(14) Uiso 1.000000 GR . .
H41c H 0.2299(14) 1.1933(14) 0.7779(15) 0.1081(14) Uiso 1.000000 GR . .
C42 C 0.4103(3) 1.2145(2) 0.7600(2) 0.0676(9) Uani 1.000000 . . .
H42a H 0.4319(14) 1.2380(11) 0.8198(4) 0.1014(13) Uiso 1.000000 GR . .
H42b H 0.4622(8) 1.1991(5) 0.7306(13) 0.1014(13) Uiso 1.000000 GR . .
H42c H 0.3848(6) 1.2627(7) 0.7457(16) 0.1014(13) Uiso 1.000000 GR . .
C43 C 0.7301(2) 0.78333(19) 0.9080(2) 0.0553(8) Uani 1.000000 . . .
C44 C 0.8225(3) 0.7445(3) 1.0099(3) 0.0846(12) Uani 1.000000 . . .
H44 H 0.7749(3) 0.7770(3) 1.0386(3) 0.1015(14) Uiso 1.000000 R . .
C45 C 0.8586(3) 0.6986(3) 0.8663(3) 0.0743(10) Uani 1.000000 . . .
H45 H 0.9024(3) 0.6752(3) 0.8979(3) 0.0892(12) Uiso 1.000000 R . .
C46 C 0.8100(3) 0.6110(3) 0.7950(2) 0.0786(11) Uani 1.000000 . . .
H46a H 0.7764(18) 0.5677(10) 0.8163(2) 0.1179(16) Uiso 1.000000 GR . .
H46b H 0.7664(16) 0.6274(4) 0.7589(11) 0.1179(16) Uiso 1.000000 GR . .
H46c H 0.8554(4) 0.5810(12) 0.7634(12) 0.1179(16) Uiso 1.000000 GR . .
C47 C 0.9204(3) 0.7666(3) 0.8432(3) 0.0852(12) Uani 1.000000 . . .
H47a H 0.8847(6) 0.7851(18) 0.8033(16) 0.1278(18) Uiso 1.000000 GR . .
H47b H 0.9470(18) 0.8222(11) 0.8928(4) 0.1278(18) Uiso 1.000000 GR . .
H47c H 0.9700(13) 0.7373(9) 0.8182(19) 0.1278(18) Uiso 1.000000 GR . .
C48 C 0.8064(4) 0.6538(3) 1.0193(3) 0.0947(14) Uani 1.000000 . . .
H48a H 0.7422(7) 0.6224(12) 0.997(2) 0.142(2) Uiso 1.000000 GR . .
H48b H 0.8475(18) 0.6146(10) 0.9895(19) 0.142(2) Uiso 1.000000 GR . .
H48c H 0.819(3) 0.6636(4) 1.0781(3) 0.142(2) Uiso 1.000000 GR . .
C49 C 0.9108(3) 0.8079(4) 1.0565(3) 0.0981(14) Uani 1.000000 . . .
H49a H 0.9619(4) 0.7848(16) 1.0293(14) 0.147(2) Uiso 1.000000 GR . .
H49b H 0.9093(11) 0.8711(7) 1.058(2) 0.147(2) Uiso 1.000000 GR . .
H49c H 0.9195(14) 0.810(2) 1.1132(8) 0.147(2) Uiso 1.000000 GR . .
C3A C 0.5884(11) 0.7057(9) 0.5119(6) 0.090(2) Uani 0.316(9) D . 2
H3A H 0.6449(11) 0.7002(9) 0.4852(6) 0.107(2) Uiso 0.316(9) R . 2
C4A C 0.5537(18) 0.6151(11) 0.5226(13) 0.110(3) Uani 0.316(9) D . 2
H4Aa H 0.6061(19) 0.587(5) 0.534(9) 0.166(4) Uiso 0.316(9) GR . 2
H4Ab H 0.519(9) 0.6279(18) 0.569(6) 0.166(4) Uiso 0.316(9) GR . 2
H4Ac H 0.513(8) 0.572(4) 0.472(4) 0.166(4) Uiso 0.316(9) GR . 2
C5A C 0.5156(16) 0.7291(18) 0.4597(12) 0.123(3) Uani 0.316(9) D . 2
H5Aa H 0.466(6) 0.748(11) 0.491(4) 0.185(5) Uiso 0.316(9) GR . 2
H5Ab H 0.543(3) 0.781(8) 0.445(8) 0.185(5) Uiso 0.316(9) GR . 2
H5Ac H 0.490(8) 0.674(4) 0.409(5) 0.185(5) Uiso 0.316(9) GR . 2
C31A C 0.8015(7) 1.1173(6) 1.0784(5) 0.0537(10) Uani 0.305(4) D . 2
H31A H 0.8636(7) 1.1390(6) 1.0671(5) 0.0644(11) Uiso 0.305(4) R . 2
C30A C 0.7936(6) 1.0706(7) 0.9295(6) 0.0516(9) Uani 0.305(4) D . 2
H30A H 0.7455(6) 1.0433(7) 0.8788(6) 0.0619(11) Uiso 0.305(4) R . 2
C32A C 0.8679(11) 1.0111(12) 0.9132(14) 0.0631(16) Uani 0.305(4) D . 2
H32d H 0.895(4) 1.015(5) 0.865(4) 0.095(2) Uiso 0.305(4) GR . 2
H32e H 0.916(3) 1.034(4) 0.962(2) 0.095(2) Uiso 0.305(4) GR . 2
H32f H 0.8405(17) 0.9457(17) 0.902(6) 0.095(2) Uiso 0.305(4) GR . 2
C33A C 0.8363(13) 1.1684(10) 0.9344(11) 0.0645(14) Uani 0.305(4) D . 2
H33d H 0.888(4) 1.196(3) 0.980(4) 0.097(2) Uiso 0.305(4) GR . 2
H33e H 0.858(6) 1.1636(12) 0.882(2) 0.097(2) Uiso 0.305(4) GR . 2
H33f H 0.790(2) 1.208(2) 0.944(6) 0.097(2) Uiso 0.305(4) GR . 2
C34A C 0.8103(14) 1.0488(9) 1.1222(8) 0.0636(14) Uani 0.305(4) D . 2
H34d H 0.833(6) 0.995(3) 1.086(2) 0.095(2) Uiso 0.305(4) GR . 2
H34e H 0.854(5) 1.080(2) 1.174(3) 0.095(2) Uiso 0.305(4) GR . 2
H34f H 0.7500(19) 1.028(5) 1.134(5) 0.095(2) Uiso 0.305(4) GR . 2
C35A C 0.7598(14) 1.2028(10) 1.1214(16) 0.0631(15) Uani 0.305(4) D . 2
H35d H 0.761(6) 1.243(3) 1.089(4) 0.095(2) Uiso 0.305(4) GR . 2
H35e H 0.696(2) 1.1821(10) 1.126(5) 0.095(2) Uiso 0.305(4) GR . 2
H35f H 0.796(4) 1.238(4) 1.177(3) 0.095(2) Uiso 0.305(4) GR . 2
C17A C 0.2799(11) 0.8247(12) 1.2976(7) 0.077(2) Uani 0.384(11) D . 2
H17A H 0.3053(11) 0.8878(12) 1.2975(7) 0.092(3) Uiso 0.384(11) R . 2
C19A C 0.1782(10) 0.8256(13) 1.2919(10) 0.090(2) Uani 0.384(11) D . 2
H19d H 0.1641(15) 0.873(5) 1.271(6) 0.135(3) Uiso 0.384(11) GR . 2
H19e H 0.1435(11) 0.764(2) 1.254(5) 0.135(3) Uiso 0.384(11) GR . 2
H19f H 0.1608(16) 0.840(7) 1.3470(14) 0.135(3) Uiso 0.384(11) GR . 2
C18A C 0.3314(14) 0.8283(13) 1.3775(9) 0.092(3) Uani 0.384(11) D . 2
H18d H 0.3979(14) 0.841(8) 1.377(3) 0.139(4) Uiso 0.384(11) GR . 2
H18e H 0.315(6) 0.878(5) 1.4240(10) 0.139(4) Uiso 0.384(11) GR . 2
H18f H 0.314(6) 0.768(3) 1.383(3) 0.139(4) Uiso 0.384(11) GR . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Li1 2.951(8) 2_677 ?
Li1 Li2 2.946(6) . ?
Li1 Li3 2.930(6) . ?
Li1 Li4 2.790(6) . ?
Li1 Li6 3.051(6) . ?
Li1 O8 2.005(5) . ?
Li1 O9 2.221(5) . ?
Li1 O9 1.941(4) 2_677 ?
Li1 O10 2.430(5) . ?
Li1 O12 2.061(5) . ?
Li2 Li3 2.632(7) . ?
Li2 O2 1.906(5) . ?
Li2 O5 1.818(5) 2_677 ?
Li2 O10 1.894(5) . ?
Li2 O12 2.108(5) . ?
Li3 O2 1.982(5) . ?
Li3 O8 2.149(5) . ?
Li3 O10 1.984(5) . ?
Li3 O14 1.892(5) . ?
Li4 O1 1.944(5) . ?
Li4 O3 1.966(5) . ?
Li4 O8 1.966(5) . ?
Li4 O12 1.978(5) . ?
Li5 Li6 2.599(6) . ?
Li5 O6 1.793(5) . ?
Li5 O7 1.853(5) . ?
Li5 O11 1.912(5) 2_677 ?
Li6 O7 2.028(5) . ?
Li6 O9 2.019(5) . ?
Li6 O11 1.916(4) 2_677 ?
Li6 O13 1.800(5) . ?
O1 C1 1.261(3) . ?
O2 C1 1.263(3) . ?
O3 C8 1.227(3) . ?
O4 H4 0.8400 . ?
O4 C8 1.320(3) . ?
O5 C15 1.262(4) . ?
O6 C15 1.264(4) . ?
O7 C22 1.272(3) . ?
O8 C22 1.279(3) . ?
O9 C29 1.251(3) . ?
O10 C29 1.261(3) . ?
O11 C36 1.267(3) . ?
O12 C36 1.288(3) . ?
O13 C43 1.236(4) . ?
O14 C43 1.275(4) . ?
N1 C1 1.355(3) . ?
N1 C2 1.436(4) . ?
N1 C3 1.497(6) . ?
N1 C3A 1.440(9) . ?
N2 C8 1.351(3) . ?
N2 C9 1.475(4) . ?
N2 C10 1.483(4) . ?
N3 C15 1.339(4) . ?
N3 C16 1.458(4) . ?
N3 C17 1.463(6) . ?
N3 C17A 1.457(9) . ?
N4 C22 1.343(3) . ?
N4 C23 1.471(4) . ?
N4 C24 1.483(3) . ?
N5 C29 1.333(3) . ?
N5 C30 1.414(4) . ?
N5 C31 1.560(4) . ?
N5 C31A 1.380(7) . ?
N5 C30A 1.574(7) . ?
N6 C36 1.350(3) . ?
N6 C37 1.470(4) . ?
N6 C38 1.483(3) . ?
N7 C43 1.384(4) . ?
N7 C44 1.453(5) . ?
N7 C45 1.454(4) . ?
C2 H2 1.0000 . ?
C2 C6 1.484(6) . ?
C2 C7 1.486(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.559(8) . ?
C3 C5 1.537(8) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C9 H9 1.0000 . ?
C9 C11 1.504(5) . ?
C9 C12 1.518(6) . ?
C10 H10 1.0000 . ?
C10 C13 1.506(6) . ?
C10 C14 1.510(6) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C16 H16 1.0000 . ?
C16 C20 1.476(6) . ?
C16 C21 1.502(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.507(8) . ?
C17 C19 1.515(8) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C23 H23 1.0000 . ?
C23 C25 1.518(5) . ?
C23 C26 1.522(5) . ?
C24 H24 1.0000 . ?
C24 C27 1.508(5) . ?
C24 C28 1.523(4) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C30 H30 1.0000 . ?
C30 C32 1.531(6) . ?
C30 C33 1.520(6) . ?
C31 H31 1.0000 . ?
C31 C34 1.508(6) . ?
C31 C35 1.519(5) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C37 H37 1.0000 . ?
C37 C41 1.517(5) . ?
C37 C42 1.533(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.523(4) . ?
C38 C40 1.523(4) . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C44 H44 1.0000 . ?
C44 C48 1.466(6) . ?
C44 C49 1.485(6) . ?
C45 H45 1.0000 . ?
C45 C46 1.506(5) . ?
C45 C47 1.493(5) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C3A H3A 1.0000 . ?
C3A C4A 1.512(9) . ?
C3A C5A 1.512(9) . ?
C4A H4Aa 0.9800 . ?
C4A H4Ab 0.9800 . ?
C4A H4Ac 0.9800 . ?
C5A H5Aa 0.9800 . ?
C5A H5Ab 0.9800 . ?
C5A H5Ac 0.9800 . ?
C31A H31A 1.0000 . ?
C31A C34A 1.527(9) . ?
C31A C35A 1.528(9) . ?
C30A H30A 1.0000 . ?
C30A C32A 1.522(9) . ?
C30A C33A 1.531(9) . ?
C32A H32d 0.9800 . ?
C32A H32e 0.9800 . ?
C32A H32f 0.9800 . ?
C33A H33d 0.9800 . ?
C33A H33e 0.9800 . ?
C33A H33f 0.9800 . ?
C34A H34d 0.9800 . ?
C34A H34e 0.9800 . ?
C34A H34f 0.9800 . ?
C35A H35d 0.9800 . ?
C35A H35e 0.9800 . ?
C35A H35f 0.9800 . ?
C17A H17A 1.0000 . ?
C17A C19A 1.506(9) . ?
C17A C18A 1.504(9) . ?
C19A H19d 0.9800 . ?
C19A H19e 0.9800 . ?
C19A H19f 0.9800 . ?
C18A H18d 0.9800 . ?
C18A H18e 0.9800 . ?
C18A H18f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li3 Li1 Li2 53.22(15) . . ?
Li4 Li1 Li2 66.14(15) . . ?
Li4 Li1 Li3 65.82(16) . . ?
Li6 Li1 Li2 109.70(17) . . ?
Li6 Li1 Li3 65.97(15) . . ?
Li6 Li1 Li4 118.1(2) . . ?
O8 Li1 Li2 87.05(17) . . ?
O8 Li1 Li3 47.16(13) . . ?
O8 Li1 Li4 44.79(14) . . ?
O8 Li1 Li6 74.03(16) . . ?
O9 Li1 Li2 93.42(16) . . ?
O9 Li1 Li2 141.6(2) 2_677 . ?
O9 Li1 Li3 80.28(16) . . ?
O9 Li1 Li3 163.4(2) 2_677 . ?
O9 Li1 Li4 146.1(2) . . ?
O9 Li1 Li4 123.1(2) 2_677 . ?
O9 Li1 Li6 41.42(12) . . ?
O9 Li1 Li6 97.88(19) 2_677 . ?
O9 Li1 O8 127.1(2) 2_677 . ?
O9 Li1 O8 111.0(2) . . ?
O10 Li1 Li2 39.81(12) . . ?
O10 Li1 Li3 42.17(12) . . ?
O10 Li1 Li4 95.31(17) . . ?
O10 Li1 Li6 72.23(14) . . ?
O10 Li1 O8 89.32(17) . . ?
O10 Li1 O9 55.91(11) . . ?
O10 Li1 O9 139.0(2) . 2_677 ?
O12 Li1 Li2 45.67(13) . . ?
O12 Li1 Li3 85.52(16) . . ?
O12 Li1 Li4 45.07(13) . . ?
O12 Li1 Li6 151.4(2) . . ?
O12 Li1 O8 88.43(17) . . ?
O12 Li1 O9 110.7(2) . 2_677 ?
O12 Li1 O9 134.9(2) . . ?
O12 Li1 O10 85.44(16) . . ?
Li3 Li2 Li1 63.08(16) . . ?
O2 Li2 Li1 101.61(19) . . ?
O2 Li2 Li3 48.61(15) . . ?
O5 Li2 Li1 130.7(2) 2_677 . ?
O5 Li2 Li3 156.9(3) 2_677 . ?
O5 Li2 O2 127.2(3) 2_677 . ?
O10 Li2 Li1 55.24(16) . . ?
O10 Li2 Li3 48.70(16) . . ?
O10 Li2 O2 94.4(2) . . ?
O10 Li2 O5 119.2(2) . 2_677 ?
O12 Li2 Li1 44.38(12) . . ?
O12 Li2 Li3 92.68(19) . . ?
O12 Li2 O2 102.38(19) . . ?
O12 Li2 O5 109.8(3) . 2_677 ?
O12 Li2 O10 99.6(2) . . ?
Li2 Li3 Li1 63.70(16) . . ?
O2 Li3 Li1 100.2(2) . . ?
O2 Li3 Li2 46.17(14) . . ?
O8 Li3 Li1 43.16(12) . . ?
O8 Li3 Li2 92.8(2) . . ?
O8 Li3 O2 103.0(2) . . ?
O10 Li3 Li1 55.31(16) . . ?
O10 Li3 Li2 45.82(14) . . ?
O10 Li3 O2 89.3(2) . . ?
O10 Li3 O8 98.5(2) . . ?
O14 Li3 Li1 147.3(3) . . ?
O14 Li3 Li2 143.8(3) . . ?
O14 Li3 O2 112.5(3) . . ?
O14 Li3 O8 122.9(3) . . ?
O14 Li3 O10 124.2(3) . . ?
O1 Li4 Li1 134.2(2) . . ?
O3 Li4 Li1 130.9(2) . . ?
O3 Li4 O1 94.95(19) . . ?
O8 Li4 Li1 45.92(13) . . ?
O8 Li4 O1 111.3(3) . . ?
O8 Li4 O3 124.1(2) . . ?
O12 Li4 Li1 47.55(13) . . ?
O12 Li4 O1 115.3(2) . . ?
O12 Li4 O3 120.6(3) . . ?
O12 Li4 O8 91.94(18) . . ?
O6 Li5 Li6 166.6(4) . . ?
O7 Li5 Li6 50.90(16) . . ?
O7 Li5 O6 134.8(3) . . ?
O11 Li5 Li6 47.30(15) 2_677 . ?
O11 Li5 O6 124.3(3) 2_677 . ?
O11 Li5 O7 98.1(2) 2_677 . ?
Li5 Li6 Li1 89.6(2) . . ?
O7 Li6 Li1 63.88(15) . . ?
O7 Li6 Li5 45.14(15) . . ?
O9 Li6 Li1 46.68(14) . . ?
O9 Li6 Li5 111.6(2) . . ?
O9 Li6 O7 108.0(2) . . ?
O11 Li6 Li1 119.0(2) 2_677 . ?
O11 Li6 Li5 47.18(15) 2_677 . ?
O11 Li6 O7 92.24(19) 2_677 . ?
O11 Li6 O9 104.4(2) 2_677 . ?
O13 Li6 Li1 109.3(2) . . ?
O13 Li6 Li5 135.2(3) . . ?
O13 Li6 O7 107.0(2) . . ?
O13 Li6 O9 110.7(2) . . ?
O13 Li6 O11 131.6(3) . 2_677 ?
C1 O1 Li4 117.2(2) . . ?
Li3 O2 Li2 85.2(2) . . ?
C1 O2 Li2 133.4(2) . . ?
C1 O2 Li3 121.5(2) . . ?
C8 O3 Li4 130.2(2) . . ?
C8 O4 H4 109.5 . . ?
C15 O5 Li2 143.2(3) . 2_677 ?
C15 O6 Li5 121.3(3) . . ?
Li6 O7 Li5 84.0(2) . . ?
C22 O7 Li5 162.4(2) . . ?
C22 O7 Li6 113.05(18) . . ?
Li3 O8 Li1 89.68(18) . . ?
Li4 O8 Li1 89.29(19) . . ?
Li4 O8 Li3 98.12(19) . . ?
C22 O8 Li1 113.23(19) . . ?
C22 O8 Li3 113.0(2) . . ?
C22 O8 Li4 140.71(19) . . ?
Li6 O9 Li1 91.91(19) . . ?
Li6 O9 Li1 102.04(19) . 2_677 ?
C29 O9 Li1 148.3(2) . 2_677 ?
C29 O9 Li1 95.6(2) . . ?
C29 O9 Li6 108.93(19) . . ?
Li2 O10 Li1 84.95(19) . . ?
Li3 O10 Li1 82.52(19) . . ?
Li3 O10 Li2 85.5(2) . . ?
C29 O10 Li1 85.7(2) . . ?
C29 O10 Li2 149.1(3) . . ?
C29 O10 Li3 122.3(2) . . ?
Li6 O11 Li5 85.5(2) 2_677 2_677 ?
C36 O11 Li5 121.2(2) . 2_677 ?
C36 O11 Li6 135.0(2) . 2_677 ?
Li2 O12 Li1 89.95(17) . . ?
Li4 O12 Li1 87.38(18) . . ?
Li4 O12 Li2 100.12(19) . . ?
C36 O12 Li1 117.96(18) . . ?
C36 O12 Li2 106.44(18) . . ?
C36 O12 Li4 142.6(2) . . ?
C43 O13 Li6 162.8(3) . . ?
C43 O14 Li3 106.3(3) . . ?
C2 N1 C1 122.7(3) . . ?
C9 N2 C8 117.9(2) . . ?
C10 N2 C8 123.9(3) . . ?
C10 N2 C9 118.1(2) . . ?
C16 N3 C15 122.5(3) . . ?
C23 N4 C22 123.4(2) . . ?
C24 N4 C22 120.1(2) . . ?
C24 N4 C23 116.3(2) . . ?
C31 N5 C30 115.2(3) . . ?
C30A N5 C31A 110.6(6) . . ?
C37 N6 C36 121.9(2) . . ?
C38 N6 C36 120.8(2) . . ?
C38 N6 C37 117.1(2) . . ?
C44 N7 C43 118.4(3) . . ?
C45 N7 C43 123.0(3) . . ?
C45 N7 C44 118.4(3) . . ?
O2 C1 O1 121.0(2) . . ?
N1 C1 O1 119.9(2) . . ?
N1 C1 O2 119.1(2) . . ?
H2 C2 N1 102.69(19) . . ?
C6 C2 N1 114.8(4) . . ?
C6 C2 H2 102.7(3) . . ?
C7 C2 N1 112.8(4) . . ?
C7 C2 H2 102.7(3) . . ?
C7 C2 C6 118.4(5) . . ?
C4 C3 H3 111.0(5) . . ?
C5 C3 H3 111.0(5) . . ?
C5 C3 C4 104.3(8) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C2 109.5 . . ?
H6b C6 C2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 C2 109.5 . . ?
H7b C7 C2 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C2 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
O4 C8 O3 122.1(2) . . ?
N2 C8 O3 124.2(3) . . ?
N2 C8 O4 113.7(2) . . ?
H9 C9 N2 107.25(15) . . ?
C11 C9 N2 111.5(3) . . ?
C11 C9 H9 107.3(2) . . ?
C12 C9 N2 111.8(3) . . ?
C12 C9 H9 107.3(2) . . ?
C12 C9 C11 111.5(3) . . ?
H10 C10 N2 106.00(16) . . ?
C13 C10 N2 112.7(3) . . ?
C13 C10 H10 106.0(2) . . ?
C14 C10 N2 112.5(3) . . ?
C14 C10 H10 106.0(2) . . ?
C14 C10 C13 112.9(4) . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C10 109.5 . . ?
H13b C13 C10 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C10 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C10 109.5 . . ?
H14b C14 C10 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C10 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
O6 C15 O5 123.2(3) . . ?
N3 C15 O5 119.5(3) . . ?
N3 C15 O6 117.3(3) . . ?
H16 C16 N3 103.66(18) . . ?
C20 C16 N3 113.9(3) . . ?
C20 C16 H16 103.7(2) . . ?
C21 C16 N3 114.0(3) . . ?
C21 C16 H16 103.7(3) . . ?
C21 C16 C20 115.9(4) . . ?
C18 C17 H17 103.0(5) . . ?
C19 C17 H17 103.0(5) . . ?
C19 C17 C18 117.7(7) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C16 109.5 . . ?
H21b C21 C16 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C16 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
O8 C22 O7 120.3(2) . . ?
N4 C22 O7 119.5(2) . . ?
N4 C22 O8 120.2(2) . . ?
H23 C23 N4 105.37(15) . . ?
C25 C23 N4 113.2(3) . . ?
C25 C23 H23 105.37(18) . . ?
C26 C23 N4 113.6(3) . . ?
C26 C23 H23 105.4(2) . . ?
C26 C23 C25 113.0(3) . . ?
H24 C24 N4 106.57(15) . . ?
C27 C24 N4 111.8(3) . . ?
C27 C24 H24 106.6(2) . . ?
C28 C24 N4 111.5(3) . . ?
C28 C24 H24 106.6(2) . . ?
C28 C24 C27 113.3(3) . . ?
H25a C25 C23 109.5 . . ?
H25b C25 C23 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C23 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 C23 109.5 . . ?
H26b C26 C23 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C23 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C24 109.5 . . ?
H28b C28 C24 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C24 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
O10 C29 O9 121.2(2) . . ?
N5 C29 O9 121.6(2) . . ?
N5 C29 O10 117.2(2) . . ?
C32 C30 H30 107.3(3) . . ?
C33 C30 H30 107.3(3) . . ?
C33 C30 C32 113.2(5) . . ?
C34 C31 H31 107.0(3) . . ?
C35 C31 H31 107.0(3) . . ?
C35 C31 C34 112.1(5) . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 C31 109.5 . . ?
H34b C34 C31 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C31 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 C31 109.5 . . ?
H35b C35 C31 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C31 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
O12 C36 O11 121.0(2) . . ?
N6 C36 O11 119.2(2) . . ?
N6 C36 O12 119.8(2) . . ?
H37 C37 N6 105.94(14) . . ?
C41 C37 N6 112.4(3) . . ?
C41 C37 H37 105.94(18) . . ?
C42 C37 N6 112.9(3) . . ?
C42 C37 H37 105.94(18) . . ?
C42 C37 C41 113.0(3) . . ?
H38 C38 N6 107.17(14) . . ?
C39 C38 N6 110.7(2) . . ?
C39 C38 H38 107.2(2) . . ?
C40 C38 N6 111.6(3) . . ?
C40 C38 H38 107.2(2) . . ?
C40 C38 C39 112.7(3) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40a C40 C38 109.5 . . ?
H40b C40 C38 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C38 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C37 109.5 . . ?
H41b C41 C37 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C37 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42a C42 C37 109.5 . . ?
H42b C42 C37 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C37 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
O14 C43 O13 125.0(3) . . ?
N7 C43 O13 119.4(3) . . ?
N7 C43 O14 115.6(3) . . ?
H44 C44 N7 103.4(2) . . ?
C48 C44 N7 115.4(4) . . ?
C48 C44 H44 103.4(3) . . ?
C49 C44 N7 113.7(4) . . ?
C49 C44 H44 103.4(3) . . ?
C49 C44 C48 115.2(4) . . ?
H45 C45 N7 103.4(2) . . ?
C46 C45 N7 114.7(3) . . ?
C46 C45 H45 103.4(2) . . ?
C47 C45 N7 114.5(3) . . ?
C47 C45 H45 103.4(3) . . ?
C47 C45 C46 115.1(4) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 C44 109.5 . . ?
H48b C48 C44 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C44 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 C44 109.5 . . ?
H49b C49 C44 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C44 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C4A C3A H3A 109.6(12) . . ?
C5A C3A H3A 109.6(12) . . ?
C5A C3A C4A 111(2) . . ?
H4Aa C4A C3A 109.5 . . ?
H4Ab C4A C3A 109.5 . . ?
H4Ab C4A H4Aa 109.5 . . ?
H4Ac C4A C3A 109.5 . . ?
H4Ac C4A H4Aa 109.5 . . ?
H4Ac C4A H4Ab 109.5 . . ?
H5Aa C5A C3A 109.5 . . ?
H5Ab C5A C3A 109.5 . . ?
H5Ab C5A H5Aa 109.5 . . ?
H5Ac C5A C3A 109.5 . . ?
H5Ac C5A H5Aa 109.5 . . ?
H5Ac C5A H5Ab 109.5 . . ?
C34A C31A H31A 108.9(9) . . ?
C35A C31A H31A 108.9(8) . . ?
C35A C31A C34A 117.4(14) . . ?
C32A C30A H30A 106.2(10) . . ?
C33A C30A H30A 106.2(8) . . ?
C33A C30A C32A 107.4(12) . . ?
H32d C32A C30A 109.5 . . ?
H32e C32A C30A 109.5 . . ?
H32e C32A H32d 109.5 . . ?
H32f C32A C30A 109.5 . . ?
H32f C32A H32d 109.5 . . ?
H32f C32A H32e 109.5 . . ?
H33d C33A C30A 109.5 . . ?
H33e C33A C30A 109.5 . . ?
H33e C33A H33d 109.5 . . ?
H33f C33A C30A 109.5 . . ?
H33f C33A H33d 109.5 . . ?
H33f C33A H33e 109.5 . . ?
H34d C34A C31A 109.5 . . ?
H34e C34A C31A 109.5 . . ?
H34e C34A H34d 109.5 . . ?
H34f C34A C31A 109.5 . . ?
H34f C34A H34d 109.5 . . ?
H34f C34A H34e 109.5 . . ?
H35d C35A C31A 109.5 . . ?
H35e C35A C31A 109.5 . . ?
H35e C35A H35d 109.5 . . ?
H35f C35A C31A 109.5 . . ?
H35f C35A H35d 109.5 . . ?
H35f C35A H35e 109.5 . . ?
C19A C17A H17A 101.8(9) . . ?
C18A C17A H17A 101.8(9) . . ?
C18A C17A C19A 118.1(12) . . ?
H19d C19A C17A 109.5 . . ?
H19e C19A C17A 109.5 . . ?
H19e C19A H19d 109.5 . . ?
H19f C19A C17A 109.5 . . ?
H19f C19A H19d 109.5 . . ?
H19f C19A H19e 109.5 . . ?
H18d C18A C17A 109.5 . . ?
H18e C18A C17A 109.5 . . ?
H18e C18A H18d 109.5 . . ?
H18f C18A C17A 109.5 . . ?
H18f C18A H18d 109.5 . . ?
H18f C18A H18e 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N3 C17 1 1.4700 0.0100 0.0072
N3 C17A 1 1.4700 0.0100 0.0135
N5 C30 1 1.4700 0.0100 0.0557
N5 C31 1 1.4700 0.0100 -0.0905
N5 C31A 1 1.4700 0.0100 0.0899
N5 C30A 1 1.4700 0.0100 -0.1044
C3 N1 1 1.4700 0.0100 -0.0267
C3 C4 1 1.5300 0.0100 -0.0294
C3 C5 1 1.5300 0.0100 -0.0074
C17 C18 1 1.5300 0.0100 0.0230
C17 C19 1 1.5300 0.0100 0.0152
C30 C32 1 1.5300 0.0100 -0.0009
C30 C33 1 1.5300 0.0100 0.0101
C31 C34 1 1.5300 0.0100 0.0215
C31 C35 1 1.5300 0.0100 0.0109
C3A N1 1 1.4700 0.0100 0.0298
C3A C4A 1 1.5300 0.0100 0.0185
C3A C5A 1 1.5300 0.0100 0.0182
C31A C34A 1 1.5300 0.0100 0.0027
C31A C35A 1 1.5300 0.0100 0.0018
C30A C32A 1 1.5300 0.0100 0.0080
C30A C33A 1 1.5300 0.0100 -0.0008
C17A C19A 1 1.5300 0.0100 0.0240
C17A C18A 1 1.5300 0.0100 0.0259

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N3 0.1000
C17 0.1000
C18 0.1000
C19 0.1000

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
N1 C3 0.0100 0.0540 -0.0001
N1 C4 0.0100 0.0586 -0.0117
N1 C5 0.0100 0.0533 -0.0044
N5 C30 0.0100 0.0466 0.0098
N5 C31 0.0100 0.0587 0.0235
N5 C32 0.0100 0.0603 0.0152
N5 C33 0.0100 0.0560 0.0055
N5 C34 0.0100 0.0547 0.0124
N5 C35 0.0100 0.0483 0.0164
C3 C4 0.0100 0.1208 -0.0009
C3 C5 0.0100 0.1122 -0.0063
C4 C5 0.0100 0.1435 0.0002
C30 C31 0.0100 0.0604 0.0027
C30 C32 0.0100 0.0633 0.0151
C30 C33 0.0100 0.0610 0.0007
C31 C34 0.0100 0.0652 0.0010
C31 C35 0.0100 0.0483 0.0058
C32 C33 0.0100 0.0746 -0.0090
C34 C35 0.0100 0.0676 0.0007

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N1 C3 0.0200
N3 C17 0.0200
N5 C30 0.0200
N5 C31 0.0200
C3 C4 0.0200
C3 C5 0.0200
C17 C18 0.0200
C17 C19 0.0200
C30 C32 0.0200
C30 C33 0.0200
C31 C34 0.0200
C31 C35 0.0200




#===END


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_refine_special_details          SQUEEZE
